============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 8 1.000 2.530 -42.084 -1.319 -99.200 -91.000 TYR 30 0.840 -0.306 1.255 -7.357 -99.200 -91.000 TRP 32 1.040 -5.974 -1.801 -5.848 -99.200 -91.000 TRP6 32 1.020 -7.035 -1.780 -3.754 -99.200 -91.000 TYR 33 0.840 -3.177 -9.818 -8.534 -99.200 -91.000 TYR 34 0.840 -11.174 -10.988 -9.905 -99.200 -91.000 TRP 40 1.040 -6.052 -14.156 -3.451 -99.200 -91.000 TRP6 40 1.020 -7.427 -12.695 -2.232 -99.200 -91.000 TRP 41 1.040 -7.697 -15.452 -11.962 -99.200 -91.000 TRP6 41 1.020 -5.609 -15.601 -13.024 -99.200 -91.000 TYR 43 0.840 -10.344 -5.538 -9.436 -99.200 -91.000 PHE 55 1.000 -5.219 1.115 0.045 -99.200 -91.000 PHE 69 1.000 -23.695 -7.893 -14.102 -99.200 -91.000 TYR 71 0.840 -19.549 -6.350 -10.149 -99.200 -91.000 TYR 81 0.840 -19.541 -3.571 -1.104 -99.200 -91.000 HIS 86 0.900 -24.204 -3.167 -1.094 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujrA4 PRO 1 HA -0.00 -0.05 0.23 -0.51 4.44 4.12 1ujrA4 PRO 1 HB2 -0.00 0.00 -0.03 -0.04 2.28 2.22 1ujrA4 PRO 1 HB3 -0.00 -0.02 0.05 -0.04 2.02 2.01 1ujrA4 PRO 1 HG2 -0.00 0.04 0.11 -0.04 2.03 2.13 1ujrA4 PRO 1 HG3 -0.00 -0.01 0.05 -0.04 2.03 2.03 1ujrA4 PRO 1 HD2 -0.00 0.02 0.07 -0.04 3.68 3.73 1ujrA4 PRO 1 HD3 -0.00 -0.01 0.04 -0.04 3.65 3.65 1ujrA4 SER 2 H -0.00 0.31 0.17 -0.55 8.46 8.40 1ujrA4 SER 2 HA -0.00 0.09 0.43 -0.75 4.49 4.25 1ujrA4 SER 2 HB2 -0.00 0.09 -0.38 -0.04 3.95 3.63 1ujrA4 SER 2 HB3 -0.00 -0.04 -0.12 -0.04 3.93 3.73 1ujrA4 SER 3 H -0.00 0.31 0.19 -0.55 8.46 8.41 1ujrA4 SER 3 HA -0.00 0.05 0.48 -0.75 4.49 4.26 1ujrA4 SER 3 HB2 -0.00 0.08 -0.31 -0.04 3.95 3.68 1ujrA4 SER 3 HB3 -0.00 -0.01 -0.09 -0.04 3.93 3.79 1ujrA4 GLY 4 H -0.00 0.20 0.19 -0.55 8.43 8.27 1ujrA4 GLY 4 HA2 -0.01 0.21 0.85 -0.51 4.01 4.56 1ujrA4 GLY 4 HA3 -0.01 0.01 0.31 -0.51 4.01 3.81 1ujrA4 SER 5 H -0.01 0.14 -0.02 -0.55 8.46 8.03 1ujrA4 SER 5 HA -0.00 0.04 0.39 -0.75 4.49 4.16 1ujrA4 SER 5 HB2 0.00 -0.01 0.08 -0.04 3.95 3.98 1ujrA4 SER 5 HB3 0.00 0.21 0.25 -0.04 3.93 4.35 1ujrA4 SER 6 H -0.01 0.29 0.12 -0.55 8.46 8.32 1ujrA4 SER 6 HA -0.01 0.09 0.41 -0.75 4.49 4.22 1ujrA4 SER 6 HB2 -0.02 0.21 -0.08 -0.04 3.95 4.02 1ujrA4 SER 6 HB3 -0.03 -0.04 -0.06 -0.04 3.93 3.75 1ujrA4 GLY 7 H -0.03 0.11 -0.09 -0.55 8.43 7.87 1ujrA4 GLY 7 HA2 -0.20 -0.03 0.35 -0.51 4.01 3.62 1ujrA4 GLY 7 HA3 -0.04 0.17 0.66 -0.51 4.01 4.29 1ujrA4 PHE 8 H -0.28 0.09 0.09 -0.55 8.34 7.69 1ujrA4 PHE 8 HA -0.00 -0.04 0.41 -0.75 4.62 4.23 1ujrA4 PHE 8 HB2 -0.00 0.25 -0.16 -0.04 3.15 3.20 1ujrA4 PHE 8 HB3 -0.00 -0.01 0.07 -0.04 3.06 3.08 1ujrA4 PHE 8 HD2 -0.00 0.01 -0.03 -0.04 7.28 7.22 1ujrA4 PHE 8 HE2 -0.00 0.02 -0.00 -0.04 7.38 7.35 1ujrA4 PHE 8 HZ -0.00 0.02 -0.00 -0.04 7.32 7.29 1ujrA4 LEU 9 H 0.11 0.12 -0.05 -0.55 8.37 8.00 1ujrA4 LEU 9 HA 0.07 0.11 0.52 -0.75 4.35 4.29 1ujrA4 LEU 9 HB2 0.04 0.20 -0.09 -0.04 1.64 1.76 1ujrA4 LEU 9 HB3 0.03 -0.11 -0.10 -0.04 1.64 1.42 1ujrA4 LEU 9 HG 0.03 0.04 -0.13 -0.04 1.64 1.53 1ujrA4 LEU 9 HD13 0.02 0.01 -0.03 -0.04 0.93 0.88 1ujrA4 LEU 9 HD23 0.01 -0.01 0.00 -0.04 0.89 0.86 1ujrA4 ASP 10 H 0.05 0.07 0.05 -0.55 8.40 8.03 1ujrA4 ASP 10 HA 0.03 0.23 0.90 -0.75 4.63 5.03 1ujrA4 ASP 10 HB2 0.02 -0.03 0.09 -0.04 2.71 2.75 1ujrA4 ASP 10 HB3 0.03 0.07 0.05 -0.04 2.70 2.80 1ujrA4 LYS 11 H 0.02 0.01 0.00 -0.55 8.42 7.90 1ujrA4 LYS 11 HA 0.01 0.13 0.32 -0.75 4.32 4.03 1ujrA4 LYS 11 HB2 0.00 -0.05 -0.35 -0.04 1.87 1.43 1ujrA4 LYS 11 HB3 -0.00 -0.03 0.18 -0.04 1.79 1.90 1ujrA4 LYS 11 HG2 -0.00 -0.06 0.05 -0.04 1.46 1.41 1ujrA4 LYS 11 HG3 0.01 0.13 0.26 -0.04 1.46 1.81 1ujrA4 LYS 11 HD2 0.00 0.10 0.03 -0.04 1.69 1.78 1ujrA4 LYS 11 HD3 -0.00 -0.06 -0.00 -0.04 1.68 1.57 1ujrA4 LYS 11 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 1ujrA4 LYS 11 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 1ujrA4 PRO 12 HA -0.01 0.14 0.56 -0.51 4.44 4.62 1ujrA4 PRO 12 HB2 0.00 0.06 0.23 -0.04 2.28 2.53 1ujrA4 PRO 12 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 1ujrA4 PRO 12 HG2 0.02 0.09 0.08 -0.04 2.03 2.17 1ujrA4 PRO 12 HG3 0.03 0.06 0.08 -0.04 2.03 2.15 1ujrA4 PRO 12 HD2 0.01 0.19 -0.03 -0.04 3.68 3.81 1ujrA4 PRO 12 HD3 0.02 -0.16 0.04 -0.04 3.65 3.51 1ujrA4 THR 13 H -0.01 0.65 0.15 -0.55 8.28 8.52 1ujrA4 THR 13 HA -0.00 0.15 0.76 -0.75 4.39 4.54 1ujrA4 THR 13 HB -0.00 -0.03 -0.30 -0.04 4.32 3.95 1ujrA4 THR 13 HG23 -0.01 0.04 -0.13 -0.04 1.22 1.09 1ujrA4 LEU 14 H -0.01 0.21 0.16 -0.55 8.37 8.18 1ujrA4 LEU 14 HA -0.02 0.16 0.71 -0.75 4.35 4.45 1ujrA4 LEU 14 HB2 -0.01 -0.02 -0.10 -0.04 1.64 1.47 1ujrA4 LEU 14 HB3 -0.01 -0.04 0.15 -0.04 1.64 1.69 1ujrA4 LEU 14 HG -0.02 -0.02 0.00 -0.04 1.64 1.57 1ujrA4 LEU 14 HD13 -0.02 -0.04 0.11 -0.04 0.93 0.93 1ujrA4 LEU 14 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 1ujrA4 LEU 15 H -0.02 0.09 0.13 -0.55 8.37 8.02 1ujrA4 LEU 15 HA -0.03 0.09 0.44 -0.75 4.35 4.10 1ujrA4 LEU 15 HB2 -0.02 0.04 0.06 -0.04 1.64 1.68 1ujrA4 LEU 15 HB3 -0.03 -0.09 0.17 -0.04 1.64 1.64 1ujrA4 LEU 15 HG -0.03 -0.03 0.07 -0.04 1.64 1.61 1ujrA4 LEU 15 HD13 -0.03 0.02 0.01 -0.04 0.93 0.88 1ujrA4 LEU 15 HD23 -0.05 0.00 0.02 -0.04 0.89 0.82 1ujrA4 SER 16 H -0.03 0.04 0.19 -0.55 8.46 8.12 1ujrA4 SER 16 HA -0.00 0.32 0.76 -0.75 4.49 4.81 1ujrA4 SER 16 HB2 -0.01 -0.04 0.18 -0.04 3.95 4.04 1ujrA4 SER 16 HB3 0.00 -0.20 0.15 -0.04 3.93 3.85 1ujrA4 PRO 17 HA -0.00 0.16 0.50 -0.51 4.44 4.60 1ujrA4 PRO 17 HB2 0.01 0.04 0.05 -0.04 2.28 2.33 1ujrA4 PRO 17 HB3 0.00 0.09 0.11 -0.04 2.02 2.18 1ujrA4 PRO 17 HG2 0.01 0.04 0.06 -0.04 2.03 2.11 1ujrA4 PRO 17 HG3 0.01 0.11 0.09 -0.04 2.03 2.19 1ujrA4 PRO 17 HD2 0.01 0.04 0.24 -0.04 3.68 3.93 1ujrA4 PRO 17 HD3 0.00 0.24 0.25 -0.04 3.65 4.11 1ujrA4 GLU 18 H 0.01 0.07 -0.24 -0.55 8.60 7.89 1ujrA4 GLU 18 HA 0.01 0.19 0.67 -0.75 4.29 4.40 1ujrA4 GLU 18 HB2 0.02 -0.02 0.10 -0.04 2.09 2.15 1ujrA4 GLU 18 HB3 0.02 0.06 -0.07 -0.04 1.99 1.96 1ujrA4 GLU 18 HG2 0.02 0.03 0.01 -0.04 2.34 2.37 1ujrA4 GLU 18 HG3 0.02 0.00 -0.03 -0.04 2.34 2.29 1ujrA4 GLU 19 H -0.01 0.05 -0.10 -0.55 8.60 8.00 1ujrA4 GLU 19 HA -0.02 0.08 0.27 -0.75 4.29 3.86 1ujrA4 GLU 19 HB2 -0.03 -0.11 0.15 -0.04 2.09 2.05 1ujrA4 GLU 19 HB3 -0.04 0.10 -0.05 -0.04 1.99 1.96 1ujrA4 GLU 19 HG2 -0.07 0.03 0.05 -0.04 2.34 2.31 1ujrA4 GLU 19 HG3 -0.07 0.07 0.06 -0.04 2.34 2.36 1ujrA4 LEU 20 H -0.01 0.05 -1.02 -0.55 8.37 6.84 1ujrA4 LEU 20 HA -0.02 0.10 0.44 -0.75 4.35 4.12 1ujrA4 LEU 20 HB2 -0.01 0.04 0.01 -0.04 1.64 1.64 1ujrA4 LEU 20 HB3 -0.01 0.02 0.07 -0.04 1.64 1.68 1ujrA4 LEU 20 HG -0.01 -0.01 -0.02 -0.04 1.64 1.56 1ujrA4 LEU 20 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.89 1ujrA4 LEU 20 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 1ujrA4 LYS 21 H -0.00 0.25 0.09 -0.55 8.42 8.20 1ujrA4 LYS 21 HA -0.00 0.05 0.44 -0.75 4.32 4.06 1ujrA4 LYS 21 HB2 0.00 0.00 0.12 -0.04 1.87 1.95 1ujrA4 LYS 21 HB3 0.00 0.04 0.19 -0.04 1.79 1.98 1ujrA4 LYS 21 HG2 0.01 0.08 0.05 -0.04 1.46 1.55 1ujrA4 LYS 21 HG3 0.01 -0.03 -0.22 -0.04 1.46 1.18 1ujrA4 LYS 21 HD2 0.01 0.01 0.04 -0.04 1.69 1.70 1ujrA4 LYS 21 HD3 0.01 -0.01 0.06 -0.04 1.68 1.69 1ujrA4 LYS 21 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1ujrA4 LYS 21 HE3 0.01 0.00 -0.06 -0.04 2.99 2.91 1ujrA4 ALA 22 H -0.00 0.90 -0.28 -0.55 8.40 8.48 1ujrA4 ALA 22 HA 0.01 -0.02 0.27 -0.75 4.34 3.84 1ujrA4 ALA 22 HB3 0.00 0.02 -0.14 -0.04 1.41 1.25 1ujrA4 ALA 23 H -0.01 0.45 -0.43 -0.55 8.40 7.86 1ujrA4 ALA 23 HA -0.02 0.00 0.35 -0.75 4.34 3.91 1ujrA4 ALA 23 HB3 -0.02 0.06 0.14 -0.04 1.41 1.55 1ujrA4 SER 24 H -0.01 0.23 -0.21 -0.55 8.46 7.93 1ujrA4 SER 24 HA -0.00 0.03 0.42 -0.75 4.49 4.18 1ujrA4 SER 24 HB2 -0.00 0.05 0.20 -0.04 3.95 4.16 1ujrA4 SER 24 HB3 0.00 -0.00 0.02 -0.04 3.93 3.90 1ujrA4 ARG 25 H 0.00 0.47 -0.00 -0.55 8.46 8.38 1ujrA4 ARG 25 HA 0.01 -0.05 0.26 -0.75 4.34 3.81 1ujrA4 ARG 25 HB2 0.01 0.10 0.07 -0.04 1.90 2.04 1ujrA4 ARG 25 HB3 0.02 -0.06 -0.13 -0.04 1.80 1.58 1ujrA4 ARG 25 HG2 0.01 -0.02 -0.00 -0.04 1.67 1.62 1ujrA4 ARG 25 HG3 0.01 -0.00 0.01 -0.04 1.67 1.65 1ujrA4 ARG 25 HD2 0.01 -0.05 -0.14 -0.04 3.22 3.01 1ujrA4 ARG 25 HD3 0.02 -0.02 -0.11 -0.04 3.22 3.07 1ujrA4 GLY 26 H 0.00 0.34 -0.96 -0.55 8.43 7.27 1ujrA4 GLY 26 HA2 0.02 -0.06 0.07 -0.51 4.01 3.52 1ujrA4 GLY 26 HA3 0.00 0.03 0.23 -0.51 4.01 3.76 1ujrA4 ASN 27 H 0.01 0.51 0.03 -0.55 8.53 8.53 1ujrA4 ASN 27 HA 0.01 -0.07 0.29 -0.75 4.76 4.25 1ujrA4 ASN 27 HB2 0.01 0.18 0.16 -0.04 2.88 3.18 1ujrA4 ASN 27 HB3 0.01 -0.05 -0.08 -0.04 2.79 2.63 1ujrA4 ASN 27 HD21 0.01 -0.02 0.01 -0.04 7.03 6.98 1ujrA4 ASN 27 HD22 0.00 -0.05 0.02 -0.04 7.74 7.67 1ujrA4 GLY 28 H 0.02 0.47 -0.77 -0.55 8.43 7.60 1ujrA4 GLY 28 HA2 0.02 -0.13 0.41 -0.51 4.01 3.80 1ujrA4 GLY 28 HA3 0.02 -0.04 0.50 -0.51 4.01 3.98 1ujrA4 GLU 29 H 0.02 0.63 0.17 -0.55 8.60 8.87 1ujrA4 GLU 29 HA 0.12 0.25 0.76 -0.75 4.29 4.67 1ujrA4 GLU 29 HB2 -0.11 -0.28 0.12 -0.04 2.09 1.78 1ujrA4 GLU 29 HB3 -0.14 -0.07 0.22 -0.04 1.99 1.96 1ujrA4 GLU 29 HG2 0.00 -0.10 -0.60 -0.04 2.34 1.61 1ujrA4 GLU 29 HG3 -0.04 0.01 0.02 -0.04 2.34 2.29 1ujrA4 TYR 30 H -0.33 0.12 0.15 -0.55 8.29 7.68 1ujrA4 TYR 30 HA -0.00 0.11 1.09 -0.75 4.56 5.00 1ujrA4 TYR 30 HB2 -0.08 0.04 0.06 -0.04 3.06 3.04 1ujrA4 TYR 30 HB3 -0.02 0.10 -0.09 -0.04 2.98 2.92 1ujrA4 TYR 30 HD2 0.05 0.00 -0.14 -0.04 7.15 7.02 1ujrA4 TYR 30 HE2 0.17 -0.01 -0.06 -0.04 6.85 6.91 1ujrA4 ALA 31 H 0.12 0.90 0.28 -0.55 8.40 9.15 1ujrA4 ALA 31 HA 0.14 -0.03 0.52 -0.75 4.34 4.21 1ujrA4 ALA 31 HB3 0.04 -0.02 -0.24 -0.04 1.41 1.16 1ujrA4 TRP 32 H 0.44 -0.01 0.16 -0.55 7.97 8.02 1ujrA4 TRP 32 HA 0.14 0.30 0.90 -0.75 4.62 5.20 1ujrA4 TRP 32 HB2 0.27 -0.21 0.11 -0.04 3.23 3.36 1ujrA4 TRP 32 HB3 0.36 0.09 0.03 -0.04 3.23 3.67 1ujrA4 TRP 32 HD1 0.14 -0.09 -0.09 -0.04 7.22 7.14 1ujrA4 TRP 32 HE1 0.11 0.02 -0.21 -0.04 10.20 10.08 1ujrA4 TRP 32 HE3 0.10 0.02 -0.12 -0.04 7.59 7.55 1ujrA4 TRP 32 HZ2 -0.33 0.08 -0.21 -0.04 7.44 6.93 1ujrA4 TRP 32 HZ3 -0.07 0.06 -0.16 -0.04 7.13 6.92 1ujrA4 TRP 32 HH2 -0.42 0.07 -0.06 -0.04 7.19 6.74 1ujrA4 TYR 33 H 0.40 0.73 0.42 -0.55 8.29 9.29 1ujrA4 TYR 33 HA 0.08 0.21 0.90 -0.75 4.56 4.99 1ujrA4 TYR 33 HB2 -0.04 0.03 -0.07 -0.04 3.06 2.93 1ujrA4 TYR 33 HB3 0.16 -0.00 -0.18 -0.04 2.98 2.91 1ujrA4 TYR 33 HD2 -0.01 -0.03 -0.56 -0.04 7.15 6.51 1ujrA4 TYR 33 HE2 0.03 0.00 -0.24 -0.04 6.85 6.61 1ujrA4 TYR 34 H -0.08 0.72 0.33 -0.55 8.29 8.72 1ujrA4 TYR 34 HA 0.30 0.29 1.13 -0.75 4.56 5.53 1ujrA4 TYR 34 HB2 -0.01 0.07 -0.02 -0.04 3.06 3.06 1ujrA4 TYR 34 HB3 -0.38 -0.13 -0.11 -0.04 2.98 2.32 1ujrA4 TYR 34 HD2 -0.42 0.11 -0.36 -0.04 7.15 6.44 1ujrA4 TYR 34 HE2 -0.04 0.13 -0.23 -0.04 6.85 6.68 1ujrA4 GLU 35 H 0.05 0.65 0.30 -0.55 8.60 9.06 1ujrA4 GLU 35 HA -0.90 0.24 0.62 -0.75 4.29 3.50 1ujrA4 GLU 35 HB2 -0.67 -0.00 0.27 -0.04 2.09 1.65 1ujrA4 GLU 35 HB3 -0.16 -0.15 0.31 -0.04 1.99 1.94 1ujrA4 GLU 35 HG2 -0.20 -0.07 -0.06 -0.04 2.34 1.98 1ujrA4 GLU 35 HG3 -0.47 0.27 0.03 -0.04 2.34 2.13 1ujrA4 GLY 36 H -0.44 0.41 -0.08 -0.55 8.43 7.78 1ujrA4 GLY 36 HA2 0.14 0.20 0.74 -0.51 4.01 4.58 1ujrA4 GLY 36 HA3 0.07 -0.12 0.15 -0.51 4.01 3.60 1ujrA4 ARG 37 H 0.26 0.09 0.05 -0.55 8.46 8.32 1ujrA4 ARG 37 HA 0.02 0.13 0.32 -0.75 4.34 4.06 1ujrA4 ARG 37 HB2 0.17 -0.02 0.14 -0.04 1.90 2.15 1ujrA4 ARG 37 HB3 0.17 -0.05 0.07 -0.04 1.80 1.95 1ujrA4 ARG 37 HG2 0.04 0.04 0.03 -0.04 1.67 1.74 1ujrA4 ARG 37 HG3 0.06 -0.01 0.02 -0.04 1.67 1.70 1ujrA4 ARG 37 HD2 0.05 0.01 -0.23 -0.04 3.22 3.01 1ujrA4 ARG 37 HD3 0.02 0.04 -0.05 -0.04 3.22 3.19 1ujrA4 ASN 38 H 0.12 -0.00 -0.07 -0.55 8.53 8.03 1ujrA4 ASN 38 HA -0.05 0.10 0.35 -0.75 4.76 4.41 1ujrA4 ASN 38 HB2 -0.30 -0.09 0.08 -0.04 2.88 2.52 1ujrA4 ASN 38 HB3 -0.30 0.03 -0.07 -0.04 2.79 2.41 1ujrA4 ASN 38 HD21 0.23 -0.09 0.04 -0.04 7.03 7.17 1ujrA4 ASN 38 HD22 0.13 0.03 0.01 -0.04 7.74 7.87 1ujrA4 GLY 39 H -0.43 -0.11 -0.39 -0.55 8.43 6.96 1ujrA4 GLY 39 HA2 -0.37 0.22 0.40 -0.51 4.01 3.75 1ujrA4 GLY 39 HA3 -0.22 0.02 0.29 -0.51 4.01 3.59 1ujrA4 TRP 40 H -0.29 0.24 0.10 -0.55 7.97 7.47 1ujrA4 TRP 40 HA -0.26 0.31 0.86 -0.75 4.62 4.77 1ujrA4 TRP 40 HB2 -0.36 -0.03 -0.06 -0.04 3.23 2.74 1ujrA4 TRP 40 HB3 -0.11 0.00 -0.18 -0.04 3.23 2.91 1ujrA4 TRP 40 HD1 -0.23 -0.06 -0.19 -0.04 7.22 6.71 1ujrA4 TRP 40 HE1 -0.11 0.02 -0.11 -0.04 10.20 9.97 1ujrA4 TRP 40 HE3 0.01 -0.06 -0.50 -0.04 7.59 6.99 1ujrA4 TRP 40 HZ2 -0.04 0.00 -0.07 -0.04 7.44 7.30 1ujrA4 TRP 40 HZ3 0.06 -0.02 -0.76 -0.04 7.13 6.37 1ujrA4 TRP 40 HH2 0.02 0.04 -0.13 -0.04 7.19 7.07 1ujrA4 TRP 41 H -0.35 0.84 0.31 -0.55 7.97 8.22 1ujrA4 TRP 41 HA 0.03 0.17 0.94 -0.75 4.62 5.01 1ujrA4 TRP 41 HB2 -0.98 0.04 0.01 -0.04 3.23 2.26 1ujrA4 TRP 41 HB3 -0.25 0.13 0.06 -0.04 3.23 3.13 1ujrA4 TRP 41 HD1 -0.13 -0.12 -0.02 -0.04 7.22 6.91 1ujrA4 TRP 41 HE1 -0.04 -0.08 0.02 -0.04 10.20 10.06 1ujrA4 TRP 41 HE3 0.04 -0.11 0.18 -0.04 7.59 7.66 1ujrA4 TRP 41 HZ2 -0.00 0.00 0.02 -0.04 7.44 7.42 1ujrA4 TRP 41 HZ3 0.05 -0.00 0.04 -0.04 7.13 7.17 1ujrA4 TRP 41 HH2 0.02 0.00 0.02 -0.04 7.19 7.19 1ujrA4 GLN 42 H 0.36 0.14 0.16 -0.55 8.47 8.58 1ujrA4 GLN 42 HA -0.39 0.26 0.89 -0.75 4.36 4.36 1ujrA4 GLN 42 HB2 -0.18 0.00 0.04 -0.04 2.15 1.97 1ujrA4 GLN 42 HB3 -0.04 0.02 -0.12 -0.04 2.02 1.84 1ujrA4 GLN 42 HG2 -0.22 -0.07 0.16 -0.04 2.40 2.22 1ujrA4 GLN 42 HG3 -0.99 0.07 -0.07 -0.04 2.39 1.36 1ujrA4 GLN 42 HE21 0.00 0.03 -0.07 -0.04 6.97 6.90 1ujrA4 GLN 42 HE22 -0.01 0.01 -0.07 -0.04 7.69 7.57 1ujrA4 TYR 43 H 0.11 0.14 0.10 -0.55 8.29 8.09 1ujrA4 TYR 43 HA 0.09 0.19 0.49 -0.75 4.56 4.58 1ujrA4 TYR 43 HB2 0.02 -0.15 0.22 -0.04 3.06 3.10 1ujrA4 TYR 43 HB3 -0.03 -0.10 0.10 -0.04 2.98 2.90 1ujrA4 TYR 43 HD2 -0.01 0.01 -0.04 -0.04 7.15 7.07 1ujrA4 TYR 43 HE2 0.03 0.05 -0.17 -0.04 6.85 6.72 1ujrA4 ASP 44 H 0.17 -0.05 0.02 -0.55 8.40 7.99 1ujrA4 ASP 44 HA 0.04 0.23 0.42 -0.75 4.63 4.56 1ujrA4 ASP 44 HB2 0.04 0.20 -0.25 -0.04 2.71 2.66 1ujrA4 ASP 44 HB3 0.02 -0.42 0.13 -0.04 2.70 2.39 1ujrA4 GLU 45 H 0.02 -0.14 0.19 -0.55 8.60 8.12 1ujrA4 GLU 45 HA 0.01 0.02 0.33 -0.75 4.29 3.90 1ujrA4 GLU 45 HB2 -0.00 0.24 0.45 -0.04 2.09 2.75 1ujrA4 GLU 45 HB3 -0.00 -0.02 -0.29 -0.04 1.99 1.64 1ujrA4 GLU 45 HG2 -0.01 0.02 -0.23 -0.04 2.34 2.08 1ujrA4 GLU 45 HG3 -0.01 -0.07 0.06 -0.04 2.34 2.28 1ujrA4 ARG 46 H -0.02 0.07 0.15 -0.55 8.46 8.11 1ujrA4 ARG 46 HA -0.03 0.25 0.51 -0.75 4.34 4.32 1ujrA4 ARG 46 HB2 -0.04 -0.08 0.10 -0.04 1.90 1.85 1ujrA4 ARG 46 HB3 -0.03 0.12 0.03 -0.04 1.80 1.88 1ujrA4 ARG 46 HG2 -0.02 0.08 -0.01 -0.04 1.67 1.68 1ujrA4 ARG 46 HG3 -0.01 -0.07 0.04 -0.04 1.67 1.59 1ujrA4 ARG 46 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 1ujrA4 ARG 46 HD3 -0.01 0.07 0.00 -0.04 3.22 3.24 1ujrA4 THR 47 H -0.09 -0.08 0.02 -0.55 8.28 7.59 1ujrA4 THR 47 HA -0.18 0.23 0.48 -0.75 4.39 4.17 1ujrA4 THR 47 HB -0.24 -0.15 0.12 -0.04 4.32 4.01 1ujrA4 THR 47 HG23 -0.71 0.04 -0.18 -0.04 1.22 0.32 1ujrA4 SER 48 H -0.22 -0.01 -0.04 -0.55 8.46 7.65 1ujrA4 SER 48 HA -0.48 0.06 0.32 -0.75 4.49 3.64 1ujrA4 SER 48 HB2 0.21 0.01 0.09 -0.04 3.95 4.21 1ujrA4 SER 48 HB3 0.06 -0.14 0.10 -0.04 3.93 3.90 1ujrA4 ARG 49 H -0.07 0.19 -0.74 -0.55 8.46 7.29 1ujrA4 ARG 49 HA 0.02 0.00 0.27 -0.75 4.34 3.88 1ujrA4 ARG 49 HB2 -0.05 0.24 0.03 -0.04 1.90 2.08 1ujrA4 ARG 49 HB3 -0.02 -0.00 -0.02 -0.04 1.80 1.71 1ujrA4 ARG 49 HG2 -0.01 -0.09 0.10 -0.04 1.67 1.64 1ujrA4 ARG 49 HG3 -0.02 0.02 0.10 -0.04 1.67 1.74 1ujrA4 ARG 49 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 1ujrA4 ARG 49 HD3 0.01 -0.03 0.07 -0.04 3.22 3.24 1ujrA4 GLU 50 H -0.17 0.96 -0.47 -0.55 8.60 8.37 1ujrA4 GLU 50 HA -0.07 0.13 0.81 -0.75 4.29 4.40 1ujrA4 GLU 50 HB2 -0.19 0.06 0.07 -0.04 2.09 1.98 1ujrA4 GLU 50 HB3 -0.13 -0.07 -0.05 -0.04 1.99 1.71 1ujrA4 GLU 50 HG2 -0.07 -0.01 -0.12 -0.04 2.34 2.10 1ujrA4 GLU 50 HG3 -0.09 -0.01 0.02 -0.04 2.34 2.23 1ujrA4 LEU 51 H -0.43 0.12 0.03 -0.55 8.37 7.54 1ujrA4 LEU 51 HA -0.69 0.03 0.31 -0.75 4.35 3.25 1ujrA4 LEU 51 HB2 -1.37 -0.05 0.18 -0.04 1.64 0.36 1ujrA4 LEU 51 HB3 -3.44 0.06 -0.05 -0.04 1.64 -1.84 1ujrA4 LEU 51 HG -0.85 0.07 -0.08 -0.04 1.64 0.74 1ujrA4 LEU 51 HD13 -0.57 -0.04 -0.40 -0.04 0.93 -0.12 1ujrA4 LEU 51 HD23 -0.71 -0.03 -0.09 -0.04 0.89 0.02 1ujrA4 GLU 52 H -0.09 0.50 -0.23 -0.55 8.60 8.23 1ujrA4 GLU 52 HA 0.68 0.10 0.41 -0.75 4.29 4.74 1ujrA4 GLU 52 HB2 0.80 -0.07 -0.05 -0.04 2.09 2.73 1ujrA4 GLU 52 HB3 0.37 0.04 -0.02 -0.04 1.99 2.33 1ujrA4 GLU 52 HG2 0.31 0.02 -0.10 -0.04 2.34 2.52 1ujrA4 GLU 52 HG3 0.26 0.02 -0.18 -0.04 2.34 2.40 1ujrA4 ASP 53 H 0.09 0.28 -0.16 -0.55 8.40 8.06 1ujrA4 ASP 53 HA 0.09 0.02 0.33 -0.75 4.63 4.31 1ujrA4 ASP 53 HB2 0.00 0.10 0.38 -0.04 2.71 3.15 1ujrA4 ASP 53 HB3 0.01 -0.03 0.01 -0.04 2.70 2.66 1ujrA4 ALA 54 H -0.00 0.83 -0.27 -0.55 8.40 8.41 1ujrA4 ALA 54 HA 0.02 -0.03 0.46 -0.75 4.34 4.04 1ujrA4 ALA 54 HB3 -0.03 0.06 -0.05 -0.04 1.41 1.36 1ujrA4 PHE 55 H 0.19 0.52 -0.00 -0.55 8.34 8.49 1ujrA4 PHE 55 HA 0.12 0.08 0.26 -0.75 4.62 4.33 1ujrA4 PHE 55 HB2 0.40 0.02 0.17 -0.04 3.15 3.69 1ujrA4 PHE 55 HB3 0.40 -0.05 0.24 -0.04 3.06 3.61 1ujrA4 PHE 55 HD2 0.26 -0.03 -0.08 -0.04 7.28 7.39 1ujrA4 PHE 55 HE2 0.01 0.01 -0.06 -0.04 7.38 7.30 1ujrA4 PHE 55 HZ -0.05 -0.01 -0.04 -0.04 7.32 7.19 1ujrA4 SER 56 H 0.19 0.88 -0.50 -0.55 8.46 8.48 1ujrA4 SER 56 HA -0.16 0.06 0.55 -0.75 4.49 4.18 1ujrA4 SER 56 HB2 0.11 -0.09 -0.04 -0.04 3.95 3.89 1ujrA4 SER 56 HB3 0.07 0.01 0.07 -0.04 3.93 4.04 1ujrA4 LYS 57 H 0.03 0.78 0.22 -0.55 8.42 8.90 1ujrA4 LYS 57 HA -0.00 -0.05 0.39 -0.75 4.32 3.90 1ujrA4 LYS 57 HB2 0.01 0.03 0.29 -0.04 1.87 2.17 1ujrA4 LYS 57 HB3 0.00 -0.11 0.09 -0.04 1.79 1.74 1ujrA4 LYS 57 HG2 0.01 -0.07 0.10 -0.04 1.46 1.46 1ujrA4 LYS 57 HG3 0.02 -0.01 0.17 -0.04 1.46 1.60 1ujrA4 LYS 57 HD2 0.02 -0.07 0.03 -0.04 1.69 1.63 1ujrA4 LYS 57 HD3 0.02 0.01 -0.21 -0.04 1.68 1.46 1ujrA4 LYS 57 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.86 1ujrA4 LYS 57 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1ujrA4 GLY 58 H -0.03 0.57 -0.83 -0.55 8.43 7.60 1ujrA4 GLY 58 HA2 -0.07 0.09 0.18 -0.51 4.01 3.69 1ujrA4 GLY 58 HA3 -0.03 0.09 0.80 -0.51 4.01 4.36 1ujrA4 LYS 59 H 0.01 0.19 -0.10 -0.55 8.42 7.97 1ujrA4 LYS 59 HA 0.02 -0.02 0.34 -0.75 4.32 3.91 1ujrA4 LYS 59 HB2 0.02 -0.07 0.08 -0.04 1.87 1.86 1ujrA4 LYS 59 HB3 0.02 -0.03 -0.21 -0.04 1.79 1.53 1ujrA4 LYS 59 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 1ujrA4 LYS 59 HG3 0.01 0.04 -0.01 -0.04 1.46 1.46 1ujrA4 LYS 59 HD2 0.01 0.03 0.01 -0.04 1.69 1.69 1ujrA4 LYS 59 HD3 -0.00 -0.05 0.00 -0.04 1.68 1.59 1ujrA4 LYS 59 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1ujrA4 LYS 59 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1ujrA4 LYS 60 H 0.04 0.12 0.22 -0.55 8.42 8.26 1ujrA4 LYS 60 HA 0.09 0.17 0.47 -0.75 4.32 4.29 1ujrA4 LYS 60 HB2 0.07 -0.01 0.11 -0.04 1.87 2.00 1ujrA4 LYS 60 HB3 0.08 -0.07 0.15 -0.04 1.79 1.91 1ujrA4 LYS 60 HG2 0.04 0.04 0.17 -0.04 1.46 1.67 1ujrA4 LYS 60 HG3 0.05 -0.02 0.08 -0.04 1.46 1.53 1ujrA4 LYS 60 HD2 0.05 -0.05 0.06 -0.04 1.69 1.71 1ujrA4 LYS 60 HD3 0.06 0.00 0.04 -0.04 1.68 1.74 1ujrA4 LYS 60 HE2 0.01 0.28 0.05 -0.04 2.99 3.30 1ujrA4 LYS 60 HE3 0.02 -0.06 0.05 -0.04 2.99 2.96 1ujrA4 ASN 61 H 0.05 0.21 -0.15 -0.55 8.53 8.09 1ujrA4 ASN 61 HA 0.02 0.07 0.77 -0.75 4.76 4.86 1ujrA4 ASN 61 HB2 0.02 0.08 -0.26 -0.04 2.88 2.67 1ujrA4 ASN 61 HB3 0.11 -0.03 -0.11 -0.04 2.79 2.72 1ujrA4 ASN 61 HD21 0.11 -0.07 -0.22 -0.04 7.03 6.80 1ujrA4 ASN 61 HD22 0.10 0.05 -0.05 -0.04 7.74 7.80 1ujrA4 THR 62 H -0.10 0.75 0.26 -0.55 8.28 8.65 1ujrA4 THR 62 HA -0.04 0.17 0.94 -0.75 4.39 4.71 1ujrA4 THR 62 HB -0.10 0.03 -0.12 -0.04 4.32 4.08 1ujrA4 THR 62 HG23 -0.24 -0.03 -0.25 -0.04 1.22 0.65 1ujrA4 GLU 63 H -0.03 0.19 0.14 -0.55 8.60 8.36 1ujrA4 GLU 63 HA -0.03 0.11 0.91 -0.75 4.29 4.53 1ujrA4 GLU 63 HB2 -0.00 -0.02 0.13 -0.04 2.09 2.16 1ujrA4 GLU 63 HB3 0.01 0.07 0.02 -0.04 1.99 2.05 1ujrA4 GLU 63 HG2 0.05 0.04 -0.08 -0.04 2.34 2.31 1ujrA4 GLU 63 HG3 0.02 -0.08 -0.15 -0.04 2.34 2.10 1ujrA4 MET 64 H -0.02 0.62 0.33 -0.55 8.47 8.85 1ujrA4 MET 64 HA -0.05 0.21 0.99 -0.75 4.52 4.92 1ujrA4 MET 64 HB2 -0.10 -0.05 -0.06 -0.04 2.15 1.90 1ujrA4 MET 64 HB3 -0.15 -0.00 -0.15 -0.04 2.03 1.68 1ujrA4 MET 64 HG2 0.06 0.03 -0.07 -0.04 2.63 2.60 1ujrA4 MET 64 HG3 -0.10 -0.04 -0.20 -0.04 2.56 2.18 1ujrA4 MET 64 HE3 -0.30 -0.00 -0.16 -0.04 2.10 1.59 1ujrA4 LEU 65 H -0.01 0.20 0.10 -0.55 8.37 8.11 1ujrA4 LEU 65 HA 0.08 0.15 1.06 -0.75 4.35 4.89 1ujrA4 LEU 65 HB2 0.02 0.02 -0.05 -0.04 1.64 1.59 1ujrA4 LEU 65 HB3 0.01 -0.00 0.15 -0.04 1.64 1.76 1ujrA4 LEU 65 HG 0.02 -0.01 -0.10 -0.04 1.64 1.50 1ujrA4 LEU 65 HD13 0.05 0.06 -0.17 -0.04 0.93 0.83 1ujrA4 LEU 65 HD23 0.00 0.00 -0.04 -0.04 0.89 0.82 1ujrA4 ILE 66 H 0.24 0.70 0.22 -0.55 8.25 8.86 1ujrA4 ILE 66 HA 0.05 0.09 0.63 -0.75 4.18 4.20 1ujrA4 ILE 66 HB 0.42 0.11 -0.03 -0.04 1.89 2.35 1ujrA4 ILE 66 HG12 0.20 0.01 -0.13 -0.04 1.49 1.52 1ujrA4 ILE 66 HG13 -0.49 0.04 -0.10 -0.04 1.21 0.61 1ujrA4 ILE 66 HG23 -0.01 0.02 0.03 -0.04 0.93 0.93 1ujrA4 ILE 66 HD13 -0.11 -0.02 -0.16 -0.04 0.88 0.55 1ujrA4 ALA 67 H 0.09 0.11 0.08 -0.55 8.40 8.13 1ujrA4 ALA 67 HA 0.07 0.02 0.33 -0.75 4.34 4.00 1ujrA4 ALA 67 HB3 0.09 0.02 0.12 -0.04 1.41 1.60 1ujrA4 GLY 68 H 0.04 0.09 0.24 -0.55 8.43 8.25 1ujrA4 GLY 68 HA2 -0.04 -0.03 0.33 -0.51 4.01 3.77 1ujrA4 GLY 68 HA3 -0.07 0.02 0.38 -0.51 4.01 3.83 1ujrA4 PHE 69 H 0.14 0.57 -0.24 -0.55 8.34 8.26 1ujrA4 PHE 69 HA -0.06 0.06 0.59 -0.75 4.62 4.46 1ujrA4 PHE 69 HB2 0.16 -0.02 -0.51 -0.04 3.15 2.73 1ujrA4 PHE 69 HB3 0.10 -0.08 -0.17 -0.04 3.06 2.87 1ujrA4 PHE 69 HD2 -0.08 0.08 -0.10 -0.04 7.28 7.14 1ujrA4 PHE 69 HE2 -0.01 -0.04 0.00 -0.04 7.38 7.29 1ujrA4 PHE 69 HZ 0.01 -0.02 0.01 -0.04 7.32 7.27 1ujrA4 LEU 70 H -0.02 0.15 0.10 -0.55 8.37 8.05 1ujrA4 LEU 70 HA 0.05 0.13 0.70 -0.75 4.35 4.47 1ujrA4 LEU 70 HB2 -0.03 -0.09 0.23 -0.04 1.64 1.71 1ujrA4 LEU 70 HB3 -0.01 0.05 0.06 -0.04 1.64 1.70 1ujrA4 LEU 70 HG -0.01 0.03 0.02 -0.04 1.64 1.64 1ujrA4 LEU 70 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 1ujrA4 LEU 70 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.74 1ujrA4 TYR 71 H 0.14 0.76 0.55 -0.55 8.29 9.18 1ujrA4 TYR 71 HA -0.01 0.11 0.96 -0.75 4.56 4.87 1ujrA4 TYR 71 HB2 -0.04 -0.01 0.01 -0.04 3.06 2.97 1ujrA4 TYR 71 HB3 -0.08 -0.03 -0.15 -0.04 2.98 2.68 1ujrA4 TYR 71 HD2 -0.01 0.08 -0.25 -0.04 7.15 6.93 1ujrA4 TYR 71 HE2 -0.17 0.04 -0.16 -0.04 6.85 6.52 1ujrA4 VAL 72 H 0.03 0.80 0.22 -0.55 8.24 8.74 1ujrA4 VAL 72 HA -0.07 0.05 1.02 -0.75 4.13 4.37 1ujrA4 VAL 72 HB 0.01 0.14 0.04 -0.04 2.12 2.26 1ujrA4 VAL 72 HG13 0.06 -0.02 -0.31 -0.04 0.97 0.66 1ujrA4 VAL 72 HG23 0.06 0.05 -0.38 -0.04 0.95 0.64 1ujrA4 ALA 73 H -0.18 0.70 0.27 -0.55 8.40 8.65 1ujrA4 ALA 73 HA -0.24 0.08 0.91 -0.75 4.34 4.33 1ujrA4 ALA 73 HB3 -0.24 0.00 0.00 -0.04 1.41 1.14 1ujrA4 ASP 74 H -0.29 0.67 0.45 -0.55 8.40 8.68 1ujrA4 ASP 74 HA 0.00 0.02 0.93 -0.75 4.63 4.83 1ujrA4 ASP 74 HB2 -0.03 0.07 0.16 -0.04 2.71 2.87 1ujrA4 ASP 74 HB3 0.15 -0.08 0.20 -0.04 2.70 2.93 1ujrA4 LEU 75 H 0.11 0.65 0.49 -0.55 8.37 9.08 1ujrA4 LEU 75 HA 0.28 0.09 0.80 -0.75 4.35 4.77 1ujrA4 LEU 75 HB2 0.34 0.18 0.05 -0.04 1.64 2.17 1ujrA4 LEU 75 HB3 0.65 0.00 0.06 -0.04 1.64 2.31 1ujrA4 LEU 75 HG 0.28 0.07 0.01 -0.04 1.64 1.96 1ujrA4 LEU 75 HD13 -0.14 -0.08 -0.43 -0.04 0.93 0.25 1ujrA4 LEU 75 HD23 0.04 0.06 -0.27 -0.04 0.89 0.68 1ujrA4 GLU 76 H 0.15 0.56 0.33 -0.55 8.60 9.09 1ujrA4 GLU 76 HA 0.14 0.11 0.41 -0.75 4.29 4.21 1ujrA4 GLU 76 HB2 0.12 -0.01 0.21 -0.04 2.09 2.37 1ujrA4 GLU 76 HB3 0.11 0.02 -0.03 -0.04 1.99 2.05 1ujrA4 GLU 76 HG2 0.08 0.05 0.11 -0.04 2.34 2.55 1ujrA4 GLU 76 HG3 0.09 -0.01 0.14 -0.04 2.34 2.52 1ujrA4 ASN 77 H 0.16 -0.03 -0.32 -0.55 8.53 7.79 1ujrA4 ASN 77 HA 0.12 0.23 0.78 -0.75 4.76 5.13 1ujrA4 ASN 77 HB2 0.19 -0.03 -0.06 -0.04 2.88 2.94 1ujrA4 ASN 77 HB3 0.14 0.03 0.01 -0.04 2.79 2.94 1ujrA4 ASN 77 HD21 0.17 -0.11 -0.05 -0.04 7.03 7.00 1ujrA4 ASN 77 HD22 0.12 0.03 -0.08 -0.04 7.74 7.76 1ujrA4 MET 78 H 0.18 -0.13 -0.61 -0.55 8.47 7.36 1ujrA4 MET 78 HA 0.24 -0.01 0.44 -0.75 4.52 4.44 1ujrA4 MET 78 HB2 0.14 0.03 -0.34 -0.04 2.15 1.93 1ujrA4 MET 78 HB3 0.16 0.06 0.41 -0.04 2.03 2.61 1ujrA4 MET 78 HG2 0.08 0.14 0.25 -0.04 2.63 3.06 1ujrA4 MET 78 HG3 0.20 -0.15 0.00 -0.04 2.56 2.57 1ujrA4 MET 78 HE3 -0.27 -0.06 -0.05 -0.04 2.10 1.68 1ujrA4 VAL 79 H 0.15 0.46 0.18 -0.55 8.24 8.48 1ujrA4 VAL 79 HA 0.19 0.08 0.90 -0.75 4.13 4.55 1ujrA4 VAL 79 HB 0.16 0.06 -0.15 -0.04 2.12 2.15 1ujrA4 VAL 79 HG13 0.17 0.05 -0.42 -0.04 0.97 0.73 1ujrA4 VAL 79 HG23 0.24 -0.03 -0.17 -0.04 0.95 0.95 1ujrA4 GLN 80 H 0.11 0.69 0.38 -0.55 8.47 9.10 1ujrA4 GLN 80 HA -0.31 0.10 1.36 -0.75 4.36 4.76 1ujrA4 GLN 80 HB2 -0.05 0.00 -0.11 -0.04 2.15 1.95 1ujrA4 GLN 80 HB3 0.01 -0.10 -0.01 -0.04 2.02 1.88 1ujrA4 GLN 80 HG2 0.16 0.06 0.02 -0.04 2.40 2.60 1ujrA4 GLN 80 HG3 0.06 -0.02 0.14 -0.04 2.39 2.53 1ujrA4 GLN 80 HE21 -0.08 0.07 -0.24 -0.04 6.97 6.68 1ujrA4 GLN 80 HE22 -0.30 -0.05 -0.16 -0.04 7.69 7.14 1ujrA4 TYR 81 H -0.78 0.71 0.46 -0.55 8.29 8.14 1ujrA4 TYR 81 HA 0.07 0.27 1.22 -0.75 4.56 5.36 1ujrA4 TYR 81 HB2 -0.09 0.23 0.07 -0.04 3.06 3.23 1ujrA4 TYR 81 HB3 0.04 -0.04 -0.04 -0.04 2.98 2.90 1ujrA4 TYR 81 HD2 -0.16 0.06 -0.19 -0.04 7.15 6.82 1ujrA4 TYR 81 HE2 0.05 -0.07 -0.06 -0.04 6.85 6.73 1ujrA4 ARG 82 H 0.08 0.76 0.25 -0.55 8.46 9.00 1ujrA4 ARG 82 HA -0.27 -0.03 0.51 -0.75 4.34 3.79 1ujrA4 ARG 82 HB2 -0.08 0.17 0.18 -0.04 1.90 2.13 1ujrA4 ARG 82 HB3 -0.10 -0.31 -0.21 -0.04 1.80 1.15 1ujrA4 ARG 82 HG2 -0.24 -0.14 0.06 -0.04 1.67 1.31 1ujrA4 ARG 82 HG3 -1.09 0.04 0.01 -0.04 1.67 0.59 1ujrA4 ARG 82 HD2 -0.59 -0.01 -0.05 -0.04 3.22 2.52 1ujrA4 ARG 82 HD3 -0.15 0.06 0.01 -0.04 3.22 3.11 1ujrA4 ARG 83 H -0.16 0.66 0.25 -0.55 8.46 8.66 1ujrA4 ARG 83 HA -0.08 0.16 0.38 -0.75 4.34 4.05 1ujrA4 ARG 83 HB2 -0.05 0.07 0.17 -0.04 1.90 2.06 1ujrA4 ARG 83 HB3 0.01 -0.00 0.00 -0.04 1.80 1.77 1ujrA4 ARG 83 HG2 0.04 0.05 -0.15 -0.04 1.67 1.56 1ujrA4 ARG 83 HG3 0.00 -0.00 -0.41 -0.04 1.67 1.22 1ujrA4 ARG 83 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.11 1ujrA4 ARG 83 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.12 1ujrA4 ASN 84 H -0.02 0.09 0.10 -0.55 8.53 8.15 1ujrA4 ASN 84 HA 0.04 0.12 0.38 -0.75 4.76 4.55 1ujrA4 ASN 84 HB2 -0.01 -0.06 0.16 -0.04 2.88 2.93 1ujrA4 ASN 84 HB3 0.00 0.04 -0.06 -0.04 2.79 2.74 1ujrA4 ASN 84 HD21 -0.00 0.01 0.01 -0.04 7.03 7.00 1ujrA4 ASN 84 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 1ujrA4 GLU 85 H -0.02 0.02 -0.34 -0.55 8.60 7.72 1ujrA4 GLU 85 HA 0.04 0.22 0.83 -0.75 4.29 4.63 1ujrA4 GLU 85 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 1ujrA4 GLU 85 HB3 0.02 -0.09 0.19 -0.04 1.99 2.07 1ujrA4 GLU 85 HG2 0.03 0.02 0.03 -0.04 2.34 2.37 1ujrA4 GLU 85 HG3 0.03 0.09 -0.02 -0.04 2.34 2.40 1ujrA4 HIS 86 H 0.14 0.35 -0.33 -0.55 8.41 8.03 1ujrA4 HIS 86 HA 0.03 0.39 0.23 -0.75 4.63 4.53 1ujrA4 HIS 86 HB2 -0.05 -0.01 0.06 -0.04 3.26 3.22 1ujrA4 HIS 86 HB3 -0.10 -0.03 -0.10 -0.04 3.20 2.92 1ujrA4 HIS 86 HD2 -0.74 -0.04 -0.03 -0.04 6.97 6.12 1ujrA4 HIS 86 HE1 0.00 -0.09 -0.02 -0.04 7.75 7.60 1ujrA4 GLY 87 H 0.07 -0.05 -0.56 -0.55 8.43 7.35 1ujrA4 GLY 87 HA2 0.05 0.04 0.28 -0.51 4.01 3.88 1ujrA4 GLY 87 HA3 0.04 -0.04 0.21 -0.51 4.01 3.71 1ujrA4 ARG 88 H 0.04 0.11 -0.11 -0.55 8.46 7.95 1ujrA4 ARG 88 HA 0.06 0.02 0.45 -0.75 4.34 4.11 1ujrA4 ARG 88 HB2 0.03 -0.02 0.21 -0.04 1.90 2.08 1ujrA4 ARG 88 HB3 0.06 0.01 0.03 -0.04 1.80 1.85 1ujrA4 ARG 88 HG2 0.03 -0.06 0.06 -0.04 1.67 1.66 1ujrA4 ARG 88 HG3 0.02 -0.05 0.07 -0.04 1.67 1.67 1ujrA4 ARG 88 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 1ujrA4 ARG 88 HD3 0.02 -0.00 0.01 -0.04 3.22 3.20 1ujrA4 ARG 89 H 0.08 0.24 0.38 -0.55 8.46 8.61 1ujrA4 ARG 89 HA 0.16 0.24 1.05 -0.75 4.34 5.03 1ujrA4 ARG 89 HB2 0.27 -0.07 -0.13 -0.04 1.90 1.93 1ujrA4 ARG 89 HB3 0.19 0.20 -0.23 -0.04 1.80 1.92 1ujrA4 ARG 89 HG2 0.10 -0.05 0.00 -0.04 1.67 1.68 1ujrA4 ARG 89 HG3 0.13 -0.07 -0.35 -0.04 1.67 1.35 1ujrA4 ARG 89 HD2 0.11 0.12 -0.03 -0.04 3.22 3.38 1ujrA4 ARG 89 HD3 0.09 -0.06 -0.04 -0.04 3.22 3.17 1ujrA4 ARG 90 H 0.12 0.65 0.40 -0.55 8.46 9.07 1ujrA4 ARG 90 HA 0.05 0.18 0.93 -0.75 4.34 4.75 1ujrA4 ARG 90 HB2 0.09 -0.07 0.07 -0.04 1.90 1.95 1ujrA4 ARG 90 HB3 0.07 0.02 0.17 -0.04 1.80 2.01 1ujrA4 ARG 90 HG2 0.05 0.27 -0.24 -0.04 1.67 1.70 1ujrA4 ARG 90 HG3 0.05 -0.08 -0.14 -0.04 1.67 1.46 1ujrA4 ARG 90 HD2 0.04 -0.06 -0.00 -0.04 3.22 3.16 1ujrA4 ARG 90 HD3 0.04 0.21 0.13 -0.04 3.22 3.55 1ujrA4 LYS 91 H 0.00 0.14 0.27 -0.55 8.42 8.28 1ujrA4 LYS 91 HA 0.21 0.20 0.82 -0.75 4.32 4.80 1ujrA4 LYS 91 HB2 -0.01 -0.07 0.23 -0.04 1.87 1.99 1ujrA4 LYS 91 HB3 0.46 0.08 0.09 -0.04 1.79 2.38 1ujrA4 LYS 91 HG2 0.15 -0.03 0.03 -0.04 1.46 1.57 1ujrA4 LYS 91 HG3 0.11 -0.04 0.07 -0.04 1.46 1.56 1ujrA4 LYS 91 HD2 0.27 -0.06 0.08 -0.04 1.69 1.94 1ujrA4 LYS 91 HD3 0.23 0.27 0.17 -0.04 1.68 2.31 1ujrA4 LYS 91 HE2 0.12 -0.08 0.01 -0.04 2.99 3.00 1ujrA4 LYS 91 HE3 0.13 -0.06 0.04 -0.04 2.99 3.05 1ujrA4 ILE 92 H 0.35 0.96 0.52 -0.55 8.25 9.52 1ujrA4 ILE 92 HA 0.65 0.20 1.17 -0.75 4.18 5.45 1ujrA4 ILE 92 HB 0.55 -0.03 0.07 -0.04 1.89 2.44 1ujrA4 ILE 92 HG12 0.29 -0.00 -0.70 -0.04 1.49 1.03 1ujrA4 ILE 92 HG13 0.40 0.06 -0.33 -0.04 1.21 1.30 1ujrA4 ILE 92 HG23 0.35 -0.03 -0.26 -0.04 0.93 0.94 1ujrA4 ILE 92 HD13 0.42 -0.02 -0.25 -0.04 0.88 0.99 1ujrA4 LYS 93 H 0.29 0.60 0.45 -0.55 8.42 9.20 1ujrA4 LYS 93 HA -0.16 0.18 0.67 -0.75 4.32 4.26 1ujrA4 LYS 93 HB2 -0.45 0.01 0.08 -0.04 1.87 1.47 1ujrA4 LYS 93 HB3 -0.68 0.11 -0.27 -0.04 1.79 0.91 1ujrA4 LYS 93 HG2 -0.74 -0.02 -0.17 -0.04 1.46 0.49 1ujrA4 LYS 93 HG3 -0.34 -0.07 -0.41 -0.04 1.46 0.60 1ujrA4 LYS 93 HD2 -0.67 0.06 -0.14 -0.04 1.69 0.89 1ujrA4 LYS 93 HD3 -1.65 0.02 -0.14 -0.04 1.68 -0.13 1ujrA4 LYS 93 HE2 -1.02 -0.04 -0.17 -0.04 2.99 1.72 1ujrA4 LYS 93 HE3 -0.63 -0.05 -0.23 -0.04 2.99 2.04 1ujrA4 ARG 94 H -0.41 0.25 0.13 -0.55 8.46 7.88 1ujrA4 ARG 94 HA -0.54 0.12 1.12 -0.75 4.34 4.28 1ujrA4 ARG 94 HB2 -1.03 -0.00 0.05 -0.04 1.90 0.88 1ujrA4 ARG 94 HB3 -0.54 0.05 0.07 -0.04 1.80 1.34 1ujrA4 ARG 94 HG2 -0.73 0.05 -0.11 -0.04 1.67 0.84 1ujrA4 ARG 94 HG3 -2.61 -0.09 -0.12 -0.04 1.67 -1.19 1ujrA4 ARG 94 HD2 -0.63 -0.06 -0.12 -0.04 3.22 2.36 1ujrA4 ARG 94 HD3 -1.30 0.04 -0.09 -0.04 3.22 1.83 1ujrA4 ASP 95 H 0.01 0.60 0.29 -0.55 8.40 8.75 1ujrA4 ASP 95 HA -0.16 0.20 0.87 -0.75 4.63 4.80 1ujrA4 ASP 95 HB2 -0.23 -0.06 -0.12 -0.04 2.71 2.26 1ujrA4 ASP 95 HB3 0.23 -0.01 -0.16 -0.04 2.70 2.71 1ujrA4 ILE 96 H -0.05 0.15 0.15 -0.55 8.25 7.95 1ujrA4 ILE 96 HA 0.06 0.08 0.98 -0.75 4.18 4.54 1ujrA4 ILE 96 HB -0.02 -0.06 0.14 -0.04 1.89 1.91 1ujrA4 ILE 96 HG12 -0.01 0.05 -0.10 -0.04 1.49 1.39 1ujrA4 ILE 96 HG13 -0.06 -0.13 -0.10 -0.04 1.21 0.88 1ujrA4 ILE 96 HG23 0.03 0.04 0.00 -0.04 0.93 0.96 1ujrA4 ILE 96 HD13 -0.04 0.00 -0.03 -0.04 0.88 0.78 1ujrA4 ILE 97 H 0.06 0.47 -0.01 -0.55 8.25 8.22 1ujrA4 ILE 97 HA 0.04 0.17 0.50 -0.75 4.18 4.13 1ujrA4 ILE 97 HB 0.03 -0.05 -0.23 -0.04 1.89 1.60 1ujrA4 ILE 97 HG12 0.14 -0.10 -1.12 -0.04 1.49 0.36 1ujrA4 ILE 97 HG13 0.17 -0.08 -0.36 -0.04 1.21 0.90 1ujrA4 ILE 97 HG23 0.06 0.02 -0.12 -0.04 0.93 0.85 1ujrA4 ILE 97 HD13 0.16 -0.01 -0.16 -0.04 0.88 0.83 1ujrA4 ASP 98 H 0.01 0.08 -0.18 -0.55 8.40 7.76 1ujrA4 ASP 98 HA -0.01 -0.02 0.42 -0.75 4.63 4.26 1ujrA4 ASP 98 HB2 0.01 0.65 0.18 -0.04 2.71 3.51 1ujrA4 ASP 98 HB3 0.01 -0.10 0.01 -0.04 2.70 2.58 1ujrA4 ILE 99 H -0.08 0.13 0.12 -0.55 8.25 7.87 1ujrA4 ILE 99 HA -0.02 0.16 0.60 -0.75 4.18 4.16 1ujrA4 ILE 99 HB -0.10 -0.01 0.11 -0.04 1.89 1.85 1ujrA4 ILE 99 HG12 -0.12 0.11 0.11 -0.04 1.49 1.55 1ujrA4 ILE 99 HG13 -0.08 -0.04 0.07 -0.04 1.21 1.11 1ujrA4 ILE 99 HG23 -0.03 0.01 -0.10 -0.04 0.93 0.77 1ujrA4 ILE 99 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.74 1ujrA4 PRO 100 HA -0.01 0.09 0.56 -0.51 4.44 4.57 1ujrA4 PRO 100 HB2 -0.00 -0.04 0.24 -0.04 2.28 2.43 1ujrA4 PRO 100 HB3 -0.00 0.08 0.15 -0.04 2.02 2.20 1ujrA4 PRO 100 HG2 -0.00 0.02 0.13 -0.04 2.03 2.14 1ujrA4 PRO 100 HG3 -0.00 0.07 0.12 -0.04 2.03 2.18 1ujrA4 PRO 100 HD2 -0.01 0.07 0.16 -0.04 3.68 3.86 1ujrA4 PRO 100 HD3 -0.01 0.20 0.28 -0.04 3.65 4.09 1ujrA4 LYS 101 H -0.01 0.55 0.20 -0.55 8.42 8.61 1ujrA4 LYS 101 HA -0.01 0.10 0.51 -0.75 4.32 4.16 1ujrA4 LYS 101 HB2 0.00 0.04 0.07 -0.04 1.87 1.93 1ujrA4 LYS 101 HB3 -0.02 -0.06 0.00 -0.04 1.79 1.67 1ujrA4 LYS 101 HG2 -0.01 0.10 0.09 -0.04 1.46 1.60 1ujrA4 LYS 101 HG3 0.00 -0.04 0.00 -0.04 1.46 1.38 1ujrA4 LYS 101 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.63 1ujrA4 LYS 101 HD3 0.02 0.03 0.00 -0.04 1.68 1.70 1ujrA4 LYS 101 HE2 0.01 -0.00 -0.15 -0.04 2.99 2.80 1ujrA4 LYS 101 HE3 0.02 0.01 -0.09 -0.04 2.99 2.89 1ujrA4 LYS 102 H 0.00 -0.05 -0.12 -0.55 8.42 7.69 1ujrA4 LYS 102 HA 0.01 0.17 0.51 -0.75 4.32 4.26 1ujrA4 LYS 102 HB2 0.00 -0.08 0.12 -0.04 1.87 1.87 1ujrA4 LYS 102 HB3 0.00 0.04 -0.04 -0.04 1.79 1.75 1ujrA4 LYS 102 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 1ujrA4 LYS 102 HG3 0.01 0.00 0.01 -0.04 1.46 1.44 1ujrA4 LYS 102 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1ujrA4 LYS 102 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1ujrA4 LYS 102 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1ujrA4 LYS 102 HE3 0.01 0.07 0.05 -0.04 2.99 3.07 1ujrA4 GLY 103 H 0.00 -0.07 -0.11 -0.55 8.43 7.71 1ujrA4 GLY 103 HA2 0.00 0.01 0.30 -0.51 4.01 3.82 1ujrA4 GLY 103 HA3 0.00 -0.04 0.27 -0.51 4.01 3.73 1ujrA4 VAL 104 H -0.00 0.15 -0.24 -0.55 8.24 7.59 1ujrA4 VAL 104 HA 0.00 0.01 0.46 -0.75 4.13 3.85 1ujrA4 VAL 104 HB -0.00 -0.03 0.02 -0.04 2.12 2.07 1ujrA4 VAL 104 HG13 -0.00 -0.01 0.01 -0.04 0.97 0.93 1ujrA4 VAL 104 HG23 -0.00 -0.01 -0.05 -0.04 0.95 0.85 1ujrA4 SER 105 H 0.00 0.20 0.21 -0.55 8.46 8.33 1ujrA4 SER 105 HA 0.00 0.12 0.57 -0.75 4.49 4.43 1ujrA4 SER 105 HB2 0.00 -0.05 0.04 -0.04 3.95 3.90 1ujrA4 SER 105 HB3 0.00 0.27 -0.27 -0.04 3.93 3.90 1ujrA4 GLY 106 H 0.00 0.19 0.10 -0.55 8.43 8.18 1ujrA4 GLY 106 HA2 0.00 0.20 0.88 -0.51 4.01 4.59 1ujrA4 GLY 106 HA3 0.00 -0.01 0.31 -0.51 4.01 3.79 1ujrA4 PRO 107 HA 0.00 0.03 0.56 -0.51 4.44 4.52 1ujrA4 PRO 107 HB2 0.00 0.10 -0.01 -0.04 2.28 2.34 1ujrA4 PRO 107 HB3 0.00 0.00 0.06 -0.04 2.02 2.05 1ujrA4 PRO 107 HG2 0.00 0.00 0.10 -0.04 2.03 2.09 1ujrA4 PRO 107 HG3 0.00 0.03 0.07 -0.04 2.03 2.10 1ujrA4 PRO 107 HD2 0.00 0.04 0.25 -0.04 3.68 3.93 1ujrA4 PRO 107 HD3 0.00 0.37 0.26 -0.04 3.65 4.24 1ujrA4 SER 108 H 0.00 0.07 0.18 -0.55 8.46 8.16 1ujrA4 SER 108 HA 0.00 0.10 0.50 -0.75 4.49 4.34 1ujrA4 SER 108 HB2 0.00 0.00 0.14 -0.04 3.95 4.06 1ujrA4 SER 108 HB3 0.00 0.05 0.03 -0.04 3.93 3.97 1ujrA4 SER 109 H 0.00 0.07 0.15 -0.55 8.46 8.14 1ujrA4 SER 109 HA 0.00 0.08 0.49 -0.75 4.49 4.31 1ujrA4 SER 109 HB2 0.00 -0.03 0.13 -0.04 3.95 4.01 1ujrA4 SER 109 HB3 0.00 0.09 -0.00 -0.04 3.93 3.98 1ujrA4 GLY 110 H 0.00 0.06 0.07 -0.55 8.43 8.01 1ujrA4 GLY 110 HA2 0.00 0.14 0.19 -0.51 4.01 3.83 1ujrA4 GLY 110 HA3 0.00 0.04 0.19 -0.51 4.01 3.73