============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 16 0.900 -13.678 0.827 -0.379 -99.200 -91.000 TRP 17 1.040 -7.341 8.469 3.265 -99.200 -91.000 TRP6 17 1.020 -5.189 7.542 3.110 -99.200 -91.000 HIS 25 0.900 -7.743 5.556 14.690 -99.200 -91.000 TRP 36 1.040 -2.374 5.323 -0.402 -99.200 -91.000 TRP6 36 1.020 -1.937 3.522 1.039 -99.200 -91.000 PHE 39 1.000 5.315 8.905 1.003 -99.200 -91.000 TRP 44 1.040 6.141 3.228 -1.615 -99.200 -91.000 TRP6 44 1.020 3.875 2.976 -1.056 -99.200 -91.000 PHE 47 1.000 11.572 3.744 -2.580 -99.200 -91.000 TRP 51 1.040 4.816 0.371 -6.094 -99.200 -91.000 TRP6 51 1.020 3.777 -0.784 -4.333 -99.200 -91.000 PHE 57 1.000 -4.547 -4.037 -3.501 -99.200 -91.000 PHE 63 1.000 7.336 -9.432 3.333 -99.200 -91.000 PHE 70 1.000 8.795 -1.141 7.559 -99.200 -91.000 HIS 77 0.900 11.927 5.989 2.183 -99.200 -91.000 TYR 83 0.840 1.792 7.332 4.329 -99.200 -91.000 TRP 87 1.040 -0.032 0.276 -0.348 -99.200 -91.000 TRP6 87 1.020 -1.285 -0.166 -2.283 -99.200 -91.000 TRP 97 1.040 -11.887 -2.512 0.067 -99.200 -91.000 TRP6 97 1.020 -9.910 -1.513 -0.711 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uhuA4 GLY 0 HA2 -0.03 -0.07 0.15 -0.51 4.01 3.56 1uhuA4 GLY 0 HA3 -0.05 0.04 0.22 -0.51 4.01 3.71 1uhuA4 SER 1 H 0.00 0.12 0.10 -0.55 8.46 8.14 1uhuA4 SER 1 HA 0.01 0.12 0.77 -0.75 4.49 4.64 1uhuA4 SER 1 HB2 -0.01 -0.04 0.08 -0.04 3.95 3.94 1uhuA4 SER 1 HB3 -0.00 -0.05 0.01 -0.04 3.93 3.84 1uhuA4 SER 2 H 0.00 0.18 0.23 -0.55 8.46 8.33 1uhuA4 SER 2 HA 0.01 0.24 0.99 -0.75 4.49 4.98 1uhuA4 SER 2 HB2 0.00 -0.04 0.02 -0.04 3.95 3.89 1uhuA4 SER 2 HB3 0.01 0.03 0.02 -0.04 3.93 3.94 1uhuA4 GLY 3 H 0.01 0.31 0.25 -0.55 8.43 8.46 1uhuA4 GLY 3 HA2 0.02 0.07 0.43 -0.51 4.01 4.02 1uhuA4 GLY 3 HA3 0.04 0.14 0.37 -0.51 4.01 4.04 1uhuA4 SER 4 H 0.03 0.17 0.17 -0.55 8.46 8.29 1uhuA4 SER 4 HA 0.02 0.18 0.87 -0.75 4.49 4.80 1uhuA4 SER 4 HB2 0.02 -0.01 -0.14 -0.04 3.95 3.78 1uhuA4 SER 4 HB3 0.02 -0.05 0.09 -0.04 3.93 3.95 1uhuA4 SER 5 H 0.03 0.07 0.20 -0.55 8.46 8.22 1uhuA4 SER 5 HA 0.04 0.21 0.89 -0.75 4.49 4.87 1uhuA4 SER 5 HB2 0.04 -0.06 0.12 -0.04 3.95 4.01 1uhuA4 SER 5 HB3 0.03 0.01 0.04 -0.04 3.93 3.97 1uhuA4 GLY 6 H 0.06 0.04 0.09 -0.55 8.43 8.07 1uhuA4 GLY 6 HA2 0.09 -0.08 0.42 -0.51 4.01 3.93 1uhuA4 GLY 6 HA3 0.10 0.16 0.40 -0.51 4.01 4.16 1uhuA4 THR 7 H 0.12 0.03 0.13 -0.55 8.28 8.01 1uhuA4 THR 7 HA 0.11 0.32 0.74 -0.75 4.39 4.80 1uhuA4 THR 7 HB 0.11 0.07 0.14 -0.04 4.32 4.59 1uhuA4 THR 7 HG23 0.05 0.03 -0.07 -0.04 1.22 1.20 1uhuA4 PRO 8 HA 0.49 0.16 0.49 -0.51 4.44 5.07 1uhuA4 PRO 8 HB2 0.13 0.02 -0.14 -0.04 2.28 2.24 1uhuA4 PRO 8 HB3 -0.48 0.05 -0.12 -0.04 2.02 1.44 1uhuA4 PRO 8 HG2 -0.07 0.04 -0.22 -0.04 2.03 1.73 1uhuA4 PRO 8 HG3 -0.13 0.07 -0.47 -0.04 2.03 1.45 1uhuA4 PRO 8 HD2 0.07 0.21 0.14 -0.04 3.68 4.06 1uhuA4 PRO 8 HD3 0.06 0.19 0.09 -0.04 3.65 3.96 1uhuA4 LEU 9 H 0.28 0.69 0.17 -0.55 8.37 8.96 1uhuA4 LEU 9 HA 0.68 0.04 0.36 -0.75 4.35 4.68 1uhuA4 LEU 9 HB2 0.23 0.34 0.21 -0.04 1.64 2.38 1uhuA4 LEU 9 HB3 0.24 -0.06 -0.02 -0.04 1.64 1.76 1uhuA4 LEU 9 HG 0.40 0.00 -0.03 -0.04 1.64 1.97 1uhuA4 LEU 9 HD13 0.13 0.05 0.02 -0.04 0.93 1.09 1uhuA4 LEU 9 HD23 0.49 -0.04 -0.01 -0.04 0.89 1.28 1uhuA4 SER 10 H 0.22 0.08 -0.35 -0.55 8.46 7.87 1uhuA4 SER 10 HA 0.15 0.07 0.35 -0.75 4.49 4.30 1uhuA4 SER 10 HB2 0.11 -0.00 0.05 -0.04 3.95 4.07 1uhuA4 SER 10 HB3 0.15 0.02 0.04 -0.04 3.93 4.10 1uhuA4 LEU 11 H 0.32 0.32 -0.33 -0.55 8.37 8.14 1uhuA4 LEU 11 HA 0.30 0.03 0.38 -0.75 4.35 4.31 1uhuA4 LEU 11 HB2 0.61 -0.01 0.23 -0.04 1.64 2.43 1uhuA4 LEU 11 HB3 0.87 0.03 -0.01 -0.04 1.64 2.49 1uhuA4 LEU 11 HG 0.28 -0.11 0.07 -0.04 1.64 1.85 1uhuA4 LEU 11 HD13 0.33 -0.06 -0.24 -0.04 0.93 0.92 1uhuA4 LEU 11 HD23 0.33 0.01 0.06 -0.04 0.89 1.25 1uhuA4 THR 12 H 0.51 0.95 -0.07 -0.55 8.28 9.11 1uhuA4 THR 12 HA 0.24 0.03 0.36 -0.75 4.39 4.26 1uhuA4 THR 12 HB 0.24 -0.06 -0.09 -0.04 4.32 4.36 1uhuA4 THR 12 HG23 0.20 0.00 -0.07 -0.04 1.22 1.31 1uhuA4 LEU 13 H 0.28 0.90 0.00 -0.55 8.37 9.00 1uhuA4 LEU 13 HA -0.00 -0.06 0.33 -0.75 4.35 3.86 1uhuA4 LEU 13 HB2 0.11 0.05 0.09 -0.04 1.64 1.85 1uhuA4 LEU 13 HB3 -0.00 -0.09 0.05 -0.04 1.64 1.55 1uhuA4 LEU 13 HG 0.43 0.08 0.10 -0.04 1.64 2.21 1uhuA4 LEU 13 HD13 0.19 -0.07 -0.17 -0.04 0.93 0.84 1uhuA4 LEU 13 HD23 0.08 -0.04 -0.01 -0.04 0.89 0.88 1uhuA4 ASP 14 H 0.02 0.39 -0.78 -0.55 8.40 7.49 1uhuA4 ASP 14 HA -0.11 -0.01 0.50 -0.75 4.63 4.26 1uhuA4 ASP 14 HB2 -0.09 0.23 0.20 -0.04 2.71 3.02 1uhuA4 ASP 14 HB3 -0.32 -0.11 0.03 -0.04 2.70 2.27 1uhuA4 HIS 15 H -0.24 0.48 -0.30 -0.55 8.41 7.81 1uhuA4 HIS 15 HA -0.38 0.13 0.97 -0.75 4.63 4.59 1uhuA4 HIS 15 HB2 -1.81 0.21 0.15 -0.04 3.26 1.77 1uhuA4 HIS 15 HB3 -1.19 -0.21 0.25 -0.04 3.20 2.01 1uhuA4 HIS 15 HD2 -0.41 -0.09 0.10 -0.04 6.97 6.52 1uhuA4 HIS 15 HE1 0.00 -0.00 -0.00 -0.04 7.75 7.70 1uhuA4 TRP 16 H 0.02 0.36 -0.39 -0.55 7.97 7.41 1uhuA4 TRP 16 HA -0.40 0.06 0.31 -0.75 4.62 3.83 1uhuA4 TRP 16 HB2 -0.22 0.18 0.12 -0.04 3.23 3.27 1uhuA4 TRP 16 HB3 -0.19 -0.00 0.04 -0.04 3.23 3.04 1uhuA4 TRP 16 HD1 -0.13 0.03 -0.07 -0.04 7.22 7.01 1uhuA4 TRP 16 HE1 -0.11 0.01 -0.02 -0.04 10.20 10.05 1uhuA4 TRP 16 HE3 -0.77 0.07 -0.10 -0.04 7.59 6.75 1uhuA4 TRP 16 HZ2 -0.11 0.13 -0.61 -0.04 7.44 6.81 1uhuA4 TRP 16 HZ3 -1.86 0.03 -0.12 -0.04 7.13 5.14 1uhuA4 TRP 16 HH2 -0.22 0.02 -0.28 -0.04 7.19 6.66 1uhuA4 SER 17 H -0.10 0.15 -0.40 -0.55 8.46 7.56 1uhuA4 SER 17 HA -0.29 0.06 0.32 -0.75 4.49 3.82 1uhuA4 SER 17 HB2 -0.10 0.03 0.07 -0.04 3.95 3.91 1uhuA4 SER 17 HB3 -0.14 0.04 -0.03 -0.04 3.93 3.77 1uhuA4 GLU 18 H -0.27 0.30 -0.17 -0.55 8.60 7.91 1uhuA4 GLU 18 HA -0.17 0.04 0.44 -0.75 4.29 3.85 1uhuA4 GLU 18 HB2 -0.26 -0.03 0.12 -0.04 2.09 1.87 1uhuA4 GLU 18 HB3 -0.39 0.21 0.20 -0.04 1.99 1.97 1uhuA4 GLU 18 HG2 0.52 0.03 -0.03 -0.04 2.34 2.82 1uhuA4 GLU 18 HG3 0.09 0.01 -0.39 -0.04 2.34 2.01 1uhuA4 ILE 19 H -0.40 0.44 -0.14 -0.55 8.25 7.61 1uhuA4 ILE 19 HA -0.32 0.05 0.40 -0.75 4.18 3.56 1uhuA4 ILE 19 HB -1.13 0.08 0.08 -0.04 1.89 0.87 1uhuA4 ILE 19 HG12 -0.31 0.23 -0.08 -0.04 1.49 1.29 1uhuA4 ILE 19 HG13 -0.58 -0.05 -0.14 -0.04 1.21 0.40 1uhuA4 ILE 19 HG23 -1.16 -0.02 -0.10 -0.04 0.93 -0.38 1uhuA4 ILE 19 HD13 -0.04 -0.02 -0.12 -0.04 0.88 0.66 1uhuA4 ARG 20 H -0.86 0.80 -0.09 -0.55 8.46 7.75 1uhuA4 ARG 20 HA -0.67 0.02 0.42 -0.75 4.34 3.35 1uhuA4 ARG 20 HB2 -0.57 0.09 0.11 -0.04 1.90 1.49 1uhuA4 ARG 20 HB3 -0.48 -0.05 0.06 -0.04 1.80 1.30 1uhuA4 ARG 20 HG2 -1.64 -0.05 -0.03 -0.04 1.67 -0.09 1uhuA4 ARG 20 HG3 -2.04 0.13 -0.07 -0.04 1.67 -0.36 1uhuA4 ARG 20 HD2 -0.31 0.00 0.02 -0.04 3.22 2.90 1uhuA4 ARG 20 HD3 -0.06 -0.00 0.01 -0.04 3.22 3.14 1uhuA4 SER 21 H -0.30 0.34 -0.45 -0.55 8.46 7.49 1uhuA4 SER 21 HA -0.10 0.03 0.53 -0.75 4.49 4.19 1uhuA4 SER 21 HB2 -0.15 0.13 0.27 -0.04 3.95 4.16 1uhuA4 SER 21 HB3 -0.07 0.02 0.04 -0.04 3.93 3.87 1uhuA4 ARG 22 H -0.13 0.65 0.04 -0.55 8.46 8.46 1uhuA4 ARG 22 HA -0.01 0.03 0.38 -0.75 4.34 3.99 1uhuA4 ARG 22 HB2 -0.05 0.08 0.12 -0.04 1.90 2.01 1uhuA4 ARG 22 HB3 0.02 -0.03 0.02 -0.04 1.80 1.76 1uhuA4 ARG 22 HG2 -0.01 -0.07 0.05 -0.04 1.67 1.60 1uhuA4 ARG 22 HG3 -0.02 0.10 0.02 -0.04 1.67 1.73 1uhuA4 ARG 22 HD2 0.06 -0.01 -0.06 -0.04 3.22 3.16 1uhuA4 ARG 22 HD3 0.03 -0.01 -0.06 -0.04 3.22 3.14 1uhuA4 ALA 23 H -0.13 0.43 -0.33 -0.55 8.40 7.81 1uhuA4 ALA 23 HA 0.03 0.04 0.39 -0.75 4.34 4.04 1uhuA4 ALA 23 HB3 -0.10 0.11 0.01 -0.04 1.41 1.39 1uhuA4 HIS 24 H 0.02 0.36 -0.30 -0.55 8.41 7.94 1uhuA4 HIS 24 HA -0.04 0.03 0.51 -0.75 4.63 4.37 1uhuA4 HIS 24 HB2 -0.10 0.26 0.31 -0.04 3.26 3.70 1uhuA4 HIS 24 HB3 -0.06 0.02 0.12 -0.04 3.20 3.23 1uhuA4 HIS 24 HD2 -0.03 0.02 0.03 -0.04 6.97 6.94 1uhuA4 HIS 24 HE1 -0.03 -0.04 0.00 -0.04 7.75 7.64 1uhuA4 ASN 25 H 0.03 0.59 -0.05 -0.55 8.53 8.56 1uhuA4 ASN 25 HA -0.04 0.02 0.41 -0.75 4.76 4.40 1uhuA4 ASN 25 HB2 0.00 0.08 0.14 -0.04 2.88 3.06 1uhuA4 ASN 25 HB3 0.01 0.05 -0.05 -0.04 2.79 2.75 1uhuA4 ASN 25 HD21 -0.00 0.02 0.01 -0.04 7.03 7.02 1uhuA4 ASN 25 HD22 -0.01 -0.05 0.01 -0.04 7.74 7.65 1uhuA4 LEU 26 H 0.02 0.25 -0.54 -0.55 8.37 7.56 1uhuA4 LEU 26 HA 0.03 0.07 0.62 -0.75 4.35 4.31 1uhuA4 LEU 26 HB2 0.06 0.01 0.10 -0.04 1.64 1.76 1uhuA4 LEU 26 HB3 0.07 -0.08 0.04 -0.04 1.64 1.63 1uhuA4 LEU 26 HG 0.04 0.15 -0.00 -0.04 1.64 1.79 1uhuA4 LEU 26 HD13 0.09 -0.05 -0.16 -0.04 0.93 0.77 1uhuA4 LEU 26 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 1uhuA4 SER 27 H 0.01 0.18 -0.55 -0.55 8.46 7.55 1uhuA4 SER 27 HA -0.01 0.03 0.35 -0.75 4.49 4.11 1uhuA4 SER 27 HB2 0.02 0.14 0.32 -0.04 3.95 4.39 1uhuA4 SER 27 HB3 -0.00 -0.12 0.16 -0.04 3.93 3.93 1uhuA4 VAL 28 H 0.06 0.93 0.17 -0.55 8.24 8.86 1uhuA4 VAL 28 HA 0.09 0.12 0.78 -0.75 4.13 4.36 1uhuA4 VAL 28 HB 0.14 -0.05 -0.04 -0.04 2.12 2.13 1uhuA4 VAL 28 HG13 0.10 0.07 -0.30 -0.04 0.97 0.80 1uhuA4 VAL 28 HG23 0.09 -0.04 -0.08 -0.04 0.95 0.88 1uhuA4 GLU 29 H 0.13 0.21 0.13 -0.55 8.60 8.52 1uhuA4 GLU 29 HA 0.06 0.21 0.99 -0.75 4.29 4.79 1uhuA4 GLU 29 HB2 0.09 0.03 -0.06 -0.04 2.09 2.12 1uhuA4 GLU 29 HB3 0.13 -0.01 0.08 -0.04 1.99 2.15 1uhuA4 GLU 29 HG2 0.12 0.05 -0.08 -0.04 2.34 2.39 1uhuA4 GLU 29 HG3 0.08 0.00 -0.02 -0.04 2.34 2.36 1uhuA4 ILE 30 H 0.03 0.27 0.17 -0.55 8.25 8.17 1uhuA4 ILE 30 HA 0.34 0.17 0.82 -0.75 4.18 4.75 1uhuA4 ILE 30 HB -0.86 -0.02 0.03 -0.04 1.89 1.00 1uhuA4 ILE 30 HG12 -0.27 -0.00 -0.08 -0.04 1.49 1.09 1uhuA4 ILE 30 HG13 -0.36 -0.03 -0.28 -0.04 1.21 0.50 1uhuA4 ILE 30 HG23 0.01 0.08 -0.40 -0.04 0.93 0.58 1uhuA4 ILE 30 HD13 -0.27 0.04 -0.17 -0.04 0.88 0.43 1uhuA4 LYS 31 H 0.54 0.15 0.16 -0.55 8.42 8.71 1uhuA4 LYS 31 HA 0.48 0.28 0.96 -0.75 4.32 5.28 1uhuA4 LYS 31 HB2 0.31 0.04 0.08 -0.04 1.87 2.25 1uhuA4 LYS 31 HB3 0.10 -0.18 0.13 -0.04 1.79 1.80 1uhuA4 LYS 31 HG2 0.22 0.14 -0.03 -0.04 1.46 1.75 1uhuA4 LYS 31 HG3 0.19 0.06 -0.10 -0.04 1.46 1.57 1uhuA4 LYS 31 HD2 0.04 -0.15 0.09 -0.04 1.69 1.64 1uhuA4 LYS 31 HD3 0.08 0.07 0.03 -0.04 1.68 1.82 1uhuA4 LYS 31 HE2 0.09 0.05 -0.01 -0.04 2.99 3.07 1uhuA4 LYS 31 HE3 0.05 -0.05 0.02 -0.04 2.99 2.97 1uhuA4 LYS 32 H -0.31 0.17 0.20 -0.55 8.42 7.91 1uhuA4 LYS 32 HA -1.38 0.20 0.70 -0.75 4.32 3.08 1uhuA4 LYS 32 HB2 -2.43 0.06 0.06 -0.04 1.87 -0.48 1uhuA4 LYS 32 HB3 -0.71 -0.01 0.13 -0.04 1.79 1.17 1uhuA4 LYS 32 HG2 -0.39 -0.01 -0.19 -0.04 1.46 0.83 1uhuA4 LYS 32 HG3 -0.68 0.02 0.06 -0.04 1.46 0.82 1uhuA4 LYS 32 HD2 -0.42 -0.02 0.01 -0.04 1.69 1.22 1uhuA4 LYS 32 HD3 -0.26 0.01 -0.01 -0.04 1.68 1.38 1uhuA4 LYS 32 HE2 -0.21 0.09 0.10 -0.04 2.99 2.93 1uhuA4 LYS 32 HE3 -0.63 -0.07 0.07 -0.04 2.99 2.33 1uhuA4 GLY 33 H -0.16 0.03 0.08 -0.55 8.43 7.84 1uhuA4 GLY 33 HA2 -0.12 0.13 0.40 -0.51 4.01 3.92 1uhuA4 GLY 33 HA3 -0.09 0.09 0.31 -0.51 4.01 3.80 1uhuA4 PRO 34 HA -0.45 0.12 0.51 -0.51 4.44 4.11 1uhuA4 PRO 34 HB2 -0.14 0.09 -0.08 -0.04 2.28 2.11 1uhuA4 PRO 34 HB3 -0.34 0.09 0.03 -0.04 2.02 1.76 1uhuA4 PRO 34 HG2 0.55 -0.00 0.03 -0.04 2.03 2.58 1uhuA4 PRO 34 HG3 0.15 0.12 0.02 -0.04 2.03 2.28 1uhuA4 PRO 34 HD2 0.07 -0.12 -0.57 -0.04 3.68 3.03 1uhuA4 PRO 34 HD3 0.01 0.13 0.09 -0.04 3.65 3.84 1uhuA4 TRP 35 H 0.39 0.25 -0.38 -0.55 7.97 7.68 1uhuA4 TRP 35 HA 0.59 0.02 0.28 -0.75 4.62 4.75 1uhuA4 TRP 35 HB2 0.25 0.12 0.16 -0.04 3.23 3.73 1uhuA4 TRP 35 HB3 -0.24 -0.04 0.21 -0.04 3.23 3.12 1uhuA4 TRP 35 HD1 0.10 0.03 -0.28 -0.04 7.22 7.03 1uhuA4 TRP 35 HE1 0.40 -0.01 -0.08 -0.04 10.20 10.46 1uhuA4 TRP 35 HE3 0.25 -0.04 -0.01 -0.04 7.59 7.75 1uhuA4 TRP 35 HZ2 -0.97 -0.01 -0.09 -0.04 7.44 6.32 1uhuA4 TRP 35 HZ3 0.27 0.13 0.09 -0.04 7.13 7.58 1uhuA4 TRP 35 HH2 -0.74 -0.03 -0.08 -0.04 7.19 6.30 1uhuA4 ARG 36 H 0.09 0.36 -0.55 -0.55 8.46 7.81 1uhuA4 ARG 36 HA 0.09 0.10 0.40 -0.75 4.34 4.17 1uhuA4 ARG 36 HB2 0.07 -0.00 0.05 -0.04 1.90 1.98 1uhuA4 ARG 36 HB3 -0.04 0.12 0.13 -0.04 1.80 1.97 1uhuA4 ARG 36 HG2 -0.05 -0.01 -0.31 -0.04 1.67 1.26 1uhuA4 ARG 36 HG3 0.02 0.01 -0.09 -0.04 1.67 1.57 1uhuA4 ARG 36 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 1uhuA4 ARG 36 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.10 1uhuA4 THR 37 H -0.19 0.37 -0.04 -0.55 8.28 7.87 1uhuA4 THR 37 HA -0.20 0.02 0.42 -0.75 4.39 3.89 1uhuA4 THR 37 HB -0.50 -0.04 0.26 -0.04 4.32 3.99 1uhuA4 THR 37 HG23 -0.32 -0.01 -0.10 -0.04 1.22 0.75 1uhuA4 PHE 38 H -0.58 1.04 -0.03 -0.55 8.34 8.22 1uhuA4 PHE 38 HA -0.75 -0.01 0.37 -0.75 4.62 3.47 1uhuA4 PHE 38 HB2 -0.91 0.16 -0.00 -0.04 3.15 2.36 1uhuA4 PHE 38 HB3 -2.00 -0.04 -0.04 -0.04 3.06 0.94 1uhuA4 PHE 38 HD2 -0.37 -0.01 -0.17 -0.04 7.28 6.69 1uhuA4 PHE 38 HE2 -0.52 0.03 -0.10 -0.04 7.38 6.74 1uhuA4 PHE 38 HZ -0.24 0.00 -0.07 -0.04 7.32 6.97 1uhuA4 CYS 39 H -0.47 0.33 -0.71 -0.55 8.50 7.10 1uhuA4 CYS 39 HA -0.26 0.02 0.80 -0.75 4.58 4.39 1uhuA4 CYS 39 HB2 -0.38 0.01 0.06 -0.04 2.97 2.61 1uhuA4 CYS 39 HB3 -0.02 0.04 0.12 -0.04 2.97 3.06 1uhuA4 ALA 40 H -0.25 0.38 -0.43 -0.55 8.40 7.55 1uhuA4 ALA 40 HA -0.02 0.16 0.86 -0.75 4.34 4.59 1uhuA4 ALA 40 HB3 -0.10 -0.01 0.12 -0.04 1.41 1.37 1uhuA4 SER 41 H -0.14 0.34 0.12 -0.55 8.46 8.23 1uhuA4 SER 41 HA -0.03 0.19 0.62 -0.75 4.49 4.52 1uhuA4 SER 41 HB2 -0.04 -0.05 -0.14 -0.04 3.95 3.68 1uhuA4 SER 41 HB3 -0.04 0.00 0.14 -0.04 3.93 3.99 1uhuA4 GLU 42 H -0.26 0.14 -0.05 -0.55 8.60 7.89 1uhuA4 GLU 42 HA -0.14 0.27 0.98 -0.75 4.29 4.65 1uhuA4 GLU 42 HB2 -0.24 -0.03 -0.03 -0.04 2.09 1.75 1uhuA4 GLU 42 HB3 -0.61 0.16 0.23 -0.04 1.99 1.73 1uhuA4 GLU 42 HG2 -0.07 -0.06 -0.03 -0.04 2.34 2.15 1uhuA4 GLU 42 HG3 -0.10 0.05 0.01 -0.04 2.34 2.25 1uhuA4 TRP 43 H -0.53 0.48 0.24 -0.55 7.97 7.61 1uhuA4 TRP 43 HA -1.53 0.12 0.56 -0.75 4.62 3.02 1uhuA4 TRP 43 HB2 -1.33 0.10 0.17 -0.04 3.23 2.13 1uhuA4 TRP 43 HB3 -2.09 -0.07 0.02 -0.04 3.23 1.05 1uhuA4 TRP 43 HD1 -1.13 0.03 -0.11 -0.04 7.22 5.98 1uhuA4 TRP 43 HE1 -0.51 -0.05 -0.07 -0.04 10.20 9.53 1uhuA4 TRP 43 HE3 -1.10 0.03 -0.03 -0.04 7.59 6.45 1uhuA4 TRP 43 HZ2 -0.16 -0.07 -0.10 -0.04 7.44 7.07 1uhuA4 TRP 43 HZ3 -0.80 0.00 -0.07 -0.04 7.13 6.22 1uhuA4 TRP 43 HH2 -0.18 0.02 -0.24 -0.04 7.19 6.75 1uhuA4 PRO 44 HA 0.28 0.05 0.50 -0.51 4.44 4.76 1uhuA4 PRO 44 HB2 0.13 -0.02 -0.03 -0.04 2.28 2.32 1uhuA4 PRO 44 HB3 0.36 0.20 -0.31 -0.04 2.02 2.23 1uhuA4 PRO 44 HG2 0.06 0.14 -0.30 -0.04 2.03 1.89 1uhuA4 PRO 44 HG3 0.26 0.24 -0.25 -0.04 2.03 2.23 1uhuA4 PRO 44 HD2 -0.15 -0.25 -0.16 -0.04 3.68 3.08 1uhuA4 PRO 44 HD3 -0.04 0.19 0.06 -0.04 3.65 3.81 1uhuA4 THR 45 H -0.08 0.15 -1.35 -0.55 8.28 6.45 1uhuA4 THR 45 HA 0.10 0.15 0.77 -0.75 4.39 4.65 1uhuA4 THR 45 HB 0.09 -0.03 0.10 -0.04 4.32 4.43 1uhuA4 THR 45 HG23 0.01 -0.05 -0.25 -0.04 1.22 0.90 1uhuA4 PHE 46 H 0.21 0.23 -0.31 -0.55 8.34 7.91 1uhuA4 PHE 46 HA 0.04 0.21 0.77 -0.75 4.62 4.89 1uhuA4 PHE 46 HB2 0.02 0.18 0.10 -0.04 3.15 3.41 1uhuA4 PHE 46 HB3 0.02 -0.01 0.03 -0.04 3.06 3.07 1uhuA4 PHE 46 HD2 0.01 -0.04 -0.21 -0.04 7.28 7.01 1uhuA4 PHE 46 HE2 0.11 -0.07 -0.04 -0.04 7.38 7.34 1uhuA4 PHE 46 HZ -0.27 -0.07 -0.07 -0.04 7.32 6.87 1uhuA4 ASP 47 H 0.16 0.04 -0.32 -0.55 8.40 7.73 1uhuA4 ASP 47 HA 0.09 -0.04 0.27 -0.75 4.63 4.20 1uhuA4 ASP 47 HB2 0.06 0.24 -0.08 -0.04 2.71 2.89 1uhuA4 ASP 47 HB3 0.05 -0.02 0.07 -0.04 2.70 2.76 1uhuA4 VAL 48 H 0.11 -0.08 0.01 -0.55 8.24 7.73 1uhuA4 VAL 48 HA 0.07 0.17 0.55 -0.75 4.13 4.16 1uhuA4 VAL 48 HB 0.10 -0.01 -0.09 -0.04 2.12 2.07 1uhuA4 VAL 48 HG13 0.10 0.08 -0.21 -0.04 0.97 0.89 1uhuA4 VAL 48 HG23 0.17 -0.04 -0.17 -0.04 0.95 0.86 1uhuA4 GLY 49 H 0.14 -0.08 0.15 -0.55 8.43 8.10 1uhuA4 GLY 49 HA2 0.06 0.04 0.24 -0.51 4.01 3.84 1uhuA4 GLY 49 HA3 0.06 0.21 0.78 -0.51 4.01 4.54 1uhuA4 TRP 50 H 0.23 -0.02 0.16 -0.55 7.97 7.79 1uhuA4 TRP 50 HA -0.08 0.22 0.87 -0.75 4.62 4.88 1uhuA4 TRP 50 HB2 -0.10 0.03 -0.08 -0.04 3.23 3.05 1uhuA4 TRP 50 HB3 -0.04 0.01 -0.14 -0.04 3.23 3.02 1uhuA4 TRP 50 HD1 -0.04 -0.08 -0.38 -0.04 7.22 6.68 1uhuA4 TRP 50 HE1 -0.03 0.08 0.03 -0.04 10.20 10.24 1uhuA4 TRP 50 HE3 -0.27 0.11 -0.15 -0.04 7.59 7.24 1uhuA4 TRP 50 HZ2 -0.77 0.02 0.01 -0.04 7.44 6.66 1uhuA4 TRP 50 HZ3 -0.51 -0.04 -0.15 -0.04 7.13 6.38 1uhuA4 TRP 50 HH2 -1.75 0.03 0.01 -0.04 7.19 5.44 1uhuA4 PRO 51 HA -0.08 0.17 0.52 -0.51 4.44 4.54 1uhuA4 PRO 51 HB2 -0.22 -0.10 0.05 -0.04 2.28 1.97 1uhuA4 PRO 51 HB3 -0.16 0.06 0.08 -0.04 2.02 1.96 1uhuA4 PRO 51 HG2 -0.59 0.19 -0.32 -0.04 2.03 1.27 1uhuA4 PRO 51 HG3 -0.32 0.06 -0.01 -0.04 2.03 1.72 1uhuA4 PRO 51 HD2 -1.39 0.01 0.06 -0.04 3.68 2.32 1uhuA4 PRO 51 HD3 -0.38 0.30 0.20 -0.04 3.65 3.73 1uhuA4 PRO 52 HA 0.10 0.27 0.60 -0.51 4.44 4.90 1uhuA4 PRO 52 HB2 0.02 0.01 0.07 -0.04 2.28 2.33 1uhuA4 PRO 52 HB3 0.03 0.12 0.17 -0.04 2.02 2.31 1uhuA4 PRO 52 HG2 -0.00 -0.00 0.14 -0.04 2.03 2.12 1uhuA4 PRO 52 HG3 0.01 0.06 0.13 -0.04 2.03 2.19 1uhuA4 PRO 52 HD2 -0.06 0.04 0.26 -0.04 3.68 3.89 1uhuA4 PRO 52 HD3 -0.02 0.17 0.26 -0.04 3.65 4.02 1uhuA4 GLU 53 H -0.06 0.12 0.05 -0.55 8.60 8.16 1uhuA4 GLU 53 HA 0.04 0.11 0.54 -0.75 4.29 4.23 1uhuA4 GLU 53 HB2 -0.04 0.10 0.08 -0.04 2.09 2.19 1uhuA4 GLU 53 HB3 0.03 -0.13 0.15 -0.04 1.99 2.00 1uhuA4 GLU 53 HG2 0.02 -0.03 0.05 -0.04 2.34 2.34 1uhuA4 GLU 53 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 1uhuA4 GLY 54 H -0.28 0.01 -0.76 -0.55 8.43 6.86 1uhuA4 GLY 54 HA2 -0.93 0.14 0.22 -0.51 4.01 2.93 1uhuA4 GLY 54 HA3 -0.28 0.07 0.63 -0.51 4.01 3.92 1uhuA4 THR 55 H -1.30 0.31 0.15 -0.55 8.28 6.90 1uhuA4 THR 55 HA -0.32 0.14 0.50 -0.75 4.39 3.95 1uhuA4 THR 55 HB -0.58 0.13 -0.27 -0.04 4.32 3.55 1uhuA4 THR 55 HG23 -0.77 -0.02 -0.11 -0.04 1.22 0.28 1uhuA4 PHE 56 H 0.06 0.23 -0.01 -0.55 8.34 8.07 1uhuA4 PHE 56 HA 0.27 0.22 0.79 -0.75 4.62 5.14 1uhuA4 PHE 56 HB2 0.06 0.02 0.02 -0.04 3.15 3.20 1uhuA4 PHE 56 HB3 0.08 0.10 0.15 -0.04 3.06 3.34 1uhuA4 PHE 56 HD2 0.20 0.04 -0.09 -0.04 7.28 7.39 1uhuA4 PHE 56 HE2 0.07 0.02 -0.09 -0.04 7.38 7.33 1uhuA4 PHE 56 HZ 0.14 -0.00 -0.08 -0.04 7.32 7.33 1uhuA4 ASP 57 H -0.01 0.13 -0.44 -0.55 8.40 7.54 1uhuA4 ASP 57 HA 0.08 0.35 0.93 -0.75 4.63 5.23 1uhuA4 ASP 57 HB2 -0.02 0.08 0.02 -0.04 2.71 2.75 1uhuA4 ASP 57 HB3 -0.01 -0.21 0.15 -0.04 2.70 2.59 1uhuA4 LEU 58 H 0.09 0.38 0.11 -0.55 8.37 8.41 1uhuA4 LEU 58 HA 0.21 0.07 0.30 -0.75 4.35 4.19 1uhuA4 LEU 58 HB2 0.07 0.12 0.15 -0.04 1.64 1.93 1uhuA4 LEU 58 HB3 -0.03 0.02 0.00 -0.04 1.64 1.59 1uhuA4 LEU 58 HG 0.38 -0.07 0.06 -0.04 1.64 1.96 1uhuA4 LEU 58 HD13 0.17 0.02 0.04 -0.04 0.93 1.12 1uhuA4 LEU 58 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 1uhuA4 THR 59 H 0.01 0.11 -0.34 -0.55 8.28 7.51 1uhuA4 THR 59 HA -0.03 0.10 0.36 -0.75 4.39 4.07 1uhuA4 THR 59 HB -0.00 -0.04 0.04 -0.04 4.32 4.28 1uhuA4 THR 59 HG23 -0.00 0.03 -0.13 -0.04 1.22 1.07 1uhuA4 VAL 60 H 0.05 0.11 -0.16 -0.55 8.24 7.68 1uhuA4 VAL 60 HA 0.10 0.09 0.36 -0.75 4.13 3.93 1uhuA4 VAL 60 HB -0.03 -0.00 0.06 -0.04 2.12 2.11 1uhuA4 VAL 60 HG13 0.05 0.04 -0.05 -0.04 0.97 0.97 1uhuA4 VAL 60 HG23 -0.02 -0.00 0.02 -0.04 0.95 0.91 1uhuA4 ILE 61 H 0.15 0.55 -0.33 -0.55 8.25 8.08 1uhuA4 ILE 61 HA 0.12 0.03 0.45 -0.75 4.18 4.02 1uhuA4 ILE 61 HB 0.22 0.02 0.09 -0.04 1.89 2.18 1uhuA4 ILE 61 HG12 0.28 -0.01 -0.09 -0.04 1.49 1.63 1uhuA4 ILE 61 HG13 0.19 0.03 -0.26 -0.04 1.21 1.13 1uhuA4 ILE 61 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.76 1uhuA4 ILE 61 HD13 0.38 -0.04 -0.38 -0.04 0.88 0.80 1uhuA4 PHE 62 H 0.35 1.12 0.11 -0.55 8.34 9.37 1uhuA4 PHE 62 HA -0.08 -0.02 0.31 -0.75 4.62 4.07 1uhuA4 PHE 62 HB2 -0.01 0.17 0.17 -0.04 3.15 3.44 1uhuA4 PHE 62 HB3 -0.03 -0.01 -0.07 -0.04 3.06 2.91 1uhuA4 PHE 62 HD2 -0.03 0.04 0.01 -0.04 7.28 7.26 1uhuA4 PHE 62 HE2 -0.03 -0.00 -0.02 -0.04 7.38 7.28 1uhuA4 PHE 62 HZ -0.04 0.00 -0.03 -0.04 7.32 7.22 1uhuA4 GLU 63 H 0.12 0.23 -0.89 -0.55 8.60 7.52 1uhuA4 GLU 63 HA 0.07 0.06 0.39 -0.75 4.29 4.05 1uhuA4 GLU 63 HB2 0.10 0.26 0.07 -0.04 2.09 2.48 1uhuA4 GLU 63 HB3 0.08 -0.06 -0.09 -0.04 1.99 1.88 1uhuA4 GLU 63 HG2 0.07 -0.05 -0.04 -0.04 2.34 2.29 1uhuA4 GLU 63 HG3 0.08 0.20 -0.02 -0.04 2.34 2.56 1uhuA4 VAL 64 H -0.08 0.40 -0.02 -0.55 8.24 7.98 1uhuA4 VAL 64 HA 0.04 0.08 0.47 -0.75 4.13 3.96 1uhuA4 VAL 64 HB -0.73 0.10 0.19 -0.04 2.12 1.64 1uhuA4 VAL 64 HG13 -1.21 -0.02 -0.09 -0.04 0.97 -0.39 1uhuA4 VAL 64 HG23 -0.61 0.01 0.03 -0.04 0.95 0.34 1uhuA4 LYS 65 H -0.20 0.75 -0.06 -0.55 8.42 8.35 1uhuA4 LYS 65 HA 0.03 -0.04 0.30 -0.75 4.32 3.86 1uhuA4 LYS 65 HB2 -0.29 -0.02 -0.06 -0.04 1.87 1.45 1uhuA4 LYS 65 HB3 -0.37 0.04 -0.01 -0.04 1.79 1.42 1uhuA4 LYS 65 HG2 -0.81 0.01 -0.16 -0.04 1.46 0.46 1uhuA4 LYS 65 HG3 -1.07 -0.02 -0.04 -0.04 1.46 0.29 1uhuA4 LYS 65 HD2 -0.76 -0.03 -0.08 -0.04 1.69 0.78 1uhuA4 LYS 65 HD3 -0.92 0.01 -0.08 -0.04 1.68 0.64 1uhuA4 LYS 65 HE2 -0.98 0.02 -0.09 -0.04 2.99 1.90 1uhuA4 LYS 65 HE3 -0.81 -0.01 -0.05 -0.04 2.99 2.08 1uhuA4 ALA 66 H -0.06 0.40 -0.63 -0.55 8.40 7.57 1uhuA4 ALA 66 HA -0.03 0.01 0.30 -0.75 4.34 3.86 1uhuA4 ALA 66 HB3 0.01 0.04 0.10 -0.04 1.41 1.51 1uhuA4 ILE 67 H 0.02 0.35 -0.12 -0.55 8.25 7.95 1uhuA4 ILE 67 HA -0.07 0.01 0.39 -0.75 4.18 3.75 1uhuA4 ILE 67 HB 0.06 0.04 0.16 -0.04 1.89 2.11 1uhuA4 ILE 67 HG12 -0.11 0.01 0.05 -0.04 1.49 1.40 1uhuA4 ILE 67 HG13 -0.03 -0.07 0.00 -0.04 1.21 1.07 1uhuA4 ILE 67 HG23 -0.49 -0.01 -0.09 -0.04 0.93 0.30 1uhuA4 ILE 67 HD13 0.09 0.01 0.02 -0.04 0.88 0.96 1uhuA4 VAL 68 H 0.13 0.91 -0.06 -0.55 8.24 8.67 1uhuA4 VAL 68 HA 0.14 -0.01 0.41 -0.75 4.13 3.91 1uhuA4 VAL 68 HB 0.25 0.03 0.09 -0.04 2.12 2.45 1uhuA4 VAL 68 HG13 0.04 -0.07 -0.17 -0.04 0.97 0.74 1uhuA4 VAL 68 HG23 0.26 -0.06 -0.10 -0.04 0.95 1.02 1uhuA4 PHE 69 H 0.38 1.06 -0.10 -0.55 8.34 9.12 1uhuA4 PHE 69 HA -0.05 0.01 0.62 -0.75 4.62 4.44 1uhuA4 PHE 69 HB2 -0.08 0.21 0.14 -0.04 3.15 3.38 1uhuA4 PHE 69 HB3 -0.06 -0.09 0.21 -0.04 3.06 3.08 1uhuA4 PHE 69 HD2 -0.05 0.04 0.06 -0.04 7.28 7.28 1uhuA4 PHE 69 HE2 -0.02 -0.03 0.00 -0.04 7.38 7.29 1uhuA4 PHE 69 HZ 0.01 0.08 -0.02 -0.04 7.32 7.35 1uhuA4 GLN 70 H -0.07 0.30 -0.85 -0.55 8.47 7.30 1uhuA4 GLN 70 HA -0.01 0.12 0.68 -0.75 4.36 4.39 1uhuA4 GLN 70 HB2 -0.07 -0.21 0.19 -0.04 2.15 2.02 1uhuA4 GLN 70 HB3 -0.08 0.12 0.17 -0.04 2.02 2.19 1uhuA4 GLN 70 HG2 -0.22 0.17 -0.15 -0.04 2.40 2.16 1uhuA4 GLN 70 HG3 -0.13 -0.00 -0.35 -0.04 2.39 1.86 1uhuA4 GLN 70 HE21 -0.13 -0.08 0.02 -0.04 6.97 6.74 1uhuA4 GLN 70 HE22 -0.11 0.29 0.10 -0.04 7.69 7.93 1uhuA4 ASP 71 H -0.05 0.10 0.18 -0.55 8.40 8.08 1uhuA4 ASP 71 HA -0.04 0.24 0.91 -0.75 4.63 4.98 1uhuA4 ASP 71 HB2 -0.02 0.04 0.06 -0.04 2.71 2.75 1uhuA4 ASP 71 HB3 -0.03 -0.02 0.08 -0.04 2.70 2.69 1uhuA4 GLY 72 H -0.04 0.11 0.18 -0.55 8.43 8.13 1uhuA4 GLY 72 HA2 -0.04 0.04 0.37 -0.51 4.01 3.87 1uhuA4 GLY 72 HA3 -0.05 0.14 0.67 -0.51 4.01 4.26 1uhuA4 PRO 73 HA -0.04 0.14 0.51 -0.51 4.44 4.53 1uhuA4 PRO 73 HB2 -0.02 0.05 0.07 -0.04 2.28 2.34 1uhuA4 PRO 73 HB3 -0.02 0.00 0.12 -0.04 2.02 2.08 1uhuA4 PRO 73 HG2 -0.03 0.06 0.05 -0.04 2.03 2.07 1uhuA4 PRO 73 HG3 -0.02 0.02 0.09 -0.04 2.03 2.07 1uhuA4 PRO 73 HD2 -0.04 0.14 0.24 -0.04 3.68 3.97 1uhuA4 PRO 73 HD3 -0.03 0.08 0.23 -0.04 3.65 3.88 1uhuA4 GLY 74 H -0.09 0.03 -0.49 -0.55 8.43 7.33 1uhuA4 GLY 74 HA2 -0.12 0.03 0.44 -0.51 4.01 3.85 1uhuA4 GLY 74 HA3 -0.17 0.01 0.22 -0.51 4.01 3.55 1uhuA4 SER 75 H -0.17 0.12 -0.47 -0.55 8.46 7.40 1uhuA4 SER 75 HA -0.32 0.17 0.34 -0.75 4.49 3.92 1uhuA4 SER 75 HB2 -0.16 -0.06 0.01 -0.04 3.95 3.69 1uhuA4 SER 75 HB3 -0.13 0.29 -0.05 -0.04 3.93 3.99 1uhuA4 HIS 76 H -0.21 0.80 0.33 -0.55 8.41 8.79 1uhuA4 HIS 76 HA -0.08 0.25 1.06 -0.75 4.63 5.10 1uhuA4 HIS 76 HB2 -0.05 -0.05 0.22 -0.04 3.26 3.34 1uhuA4 HIS 76 HB3 -0.16 -0.27 0.14 -0.04 3.20 2.87 1uhuA4 HIS 76 HD2 0.27 -0.09 -0.08 -0.04 6.97 7.02 1uhuA4 HIS 76 HE1 0.01 -0.07 0.01 -0.04 7.75 7.66 1uhuA4 PRO 77 HA -0.14 0.15 0.53 -0.51 4.44 4.47 1uhuA4 PRO 77 HB2 -0.02 0.02 0.00 -0.04 2.28 2.24 1uhuA4 PRO 77 HB3 -0.07 0.07 0.06 -0.04 2.02 2.04 1uhuA4 PRO 77 HG2 -0.01 -0.00 0.04 -0.04 2.03 2.02 1uhuA4 PRO 77 HG3 -0.03 0.09 -0.00 -0.04 2.03 2.05 1uhuA4 PRO 77 HD2 0.02 0.03 0.23 -0.04 3.68 3.91 1uhuA4 PRO 77 HD3 -0.05 0.48 -0.28 -0.04 3.65 3.76 1uhuA4 ASP 78 H -0.04 0.15 -0.11 -0.55 8.40 7.85 1uhuA4 ASP 78 HA 0.04 0.21 0.62 -0.75 4.63 4.74 1uhuA4 ASP 78 HB2 -0.00 0.04 0.11 -0.04 2.71 2.81 1uhuA4 ASP 78 HB3 -0.15 -0.00 -0.06 -0.04 2.70 2.44 1uhuA4 GLN 79 H -0.22 0.07 -0.19 -0.55 8.47 7.59 1uhuA4 GLN 79 HA -0.47 0.10 0.64 -0.75 4.36 3.88 1uhuA4 GLN 79 HB2 -0.14 0.12 0.04 -0.04 2.15 2.12 1uhuA4 GLN 79 HB3 0.04 -0.02 0.03 -0.04 2.02 2.04 1uhuA4 GLN 79 HG2 -1.97 0.04 -0.03 -0.04 2.40 0.40 1uhuA4 GLN 79 HG3 -2.80 -0.04 -0.13 -0.04 2.39 -0.61 1uhuA4 GLN 79 HE21 -0.84 0.03 -0.02 -0.04 6.97 6.11 1uhuA4 GLN 79 HE22 -0.83 0.12 0.01 -0.04 7.69 6.96 1uhuA4 GLN 80 H -0.06 0.20 -0.37 -0.55 8.47 7.69 1uhuA4 GLN 80 HA -0.06 0.00 0.31 -0.75 4.36 3.86 1uhuA4 GLN 80 HB2 -0.18 0.03 0.16 -0.04 2.15 2.11 1uhuA4 GLN 80 HB3 -0.26 -0.01 -0.07 -0.04 2.02 1.64 1uhuA4 GLN 80 HG2 -2.59 -0.05 -0.04 -0.04 2.40 -0.32 1uhuA4 GLN 80 HG3 -0.74 0.08 -0.07 -0.04 2.39 1.62 1uhuA4 GLN 80 HE21 -0.41 0.17 -0.20 -0.04 6.97 6.49 1uhuA4 GLN 80 HE22 -0.25 -0.01 -0.17 -0.04 7.69 7.22 1uhuA4 PRO 81 HA 0.26 0.11 0.43 -0.51 4.44 4.73 1uhuA4 PRO 81 HB2 0.27 -0.01 -0.19 -0.04 2.28 2.31 1uhuA4 PRO 81 HB3 0.19 0.07 -0.01 -0.04 2.02 2.23 1uhuA4 PRO 81 HG2 0.47 0.16 0.01 -0.04 2.03 2.62 1uhuA4 PRO 81 HG3 0.19 0.08 0.07 -0.04 2.03 2.33 1uhuA4 PRO 81 HD2 0.21 -0.03 -1.04 -0.04 3.68 2.77 1uhuA4 PRO 81 HD3 0.07 0.32 -0.09 -0.04 3.65 3.91 1uhuA4 TYR 82 H 0.68 0.18 -0.49 -0.55 8.29 8.11 1uhuA4 TYR 82 HA 0.73 0.05 0.41 -0.75 4.56 4.99 1uhuA4 TYR 82 HB2 0.37 0.08 0.25 -0.04 3.06 3.72 1uhuA4 TYR 82 HB3 0.66 -0.02 -0.03 -0.04 2.98 3.54 1uhuA4 TYR 82 HD2 0.46 -0.03 -0.01 -0.04 7.15 7.53 1uhuA4 TYR 82 HE2 0.40 0.01 0.06 -0.04 6.85 7.28 1uhuA4 ILE 83 H 0.41 0.96 0.03 -0.55 8.25 9.10 1uhuA4 ILE 83 HA -0.03 0.02 0.42 -0.75 4.18 3.84 1uhuA4 ILE 83 HB -0.44 -0.01 0.01 -0.04 1.89 1.41 1uhuA4 ILE 83 HG12 -0.50 -0.03 -0.10 -0.04 1.49 0.82 1uhuA4 ILE 83 HG13 -0.26 -0.04 -0.09 -0.04 1.21 0.78 1uhuA4 ILE 83 HG23 0.22 0.02 -0.04 -0.04 0.93 1.09 1uhuA4 ILE 83 HD13 -1.58 -0.01 0.03 -0.04 0.88 -0.72 1uhuA4 THR 84 H 0.33 0.40 -0.41 -0.55 8.28 8.05 1uhuA4 THR 84 HA 0.12 -0.01 0.35 -0.75 4.39 4.09 1uhuA4 THR 84 HB 0.27 0.02 0.17 -0.04 4.32 4.75 1uhuA4 THR 84 HG23 0.14 -0.01 -0.18 -0.04 1.22 1.13 1uhuA4 VAL 85 H 0.36 0.46 -0.36 -0.55 8.24 8.15 1uhuA4 VAL 85 HA 0.17 0.02 0.30 -0.75 4.13 3.87 1uhuA4 VAL 85 HB 0.54 0.20 0.12 -0.04 2.12 2.93 1uhuA4 VAL 85 HG13 0.06 -0.03 -0.09 -0.04 0.97 0.88 1uhuA4 VAL 85 HG23 0.10 -0.01 -0.03 -0.04 0.95 0.96 1uhuA4 TRP 86 H 0.60 0.34 -0.34 -0.55 7.97 8.02 1uhuA4 TRP 86 HA 0.45 -0.01 0.30 -0.75 4.62 4.62 1uhuA4 TRP 86 HB2 0.06 0.25 0.17 -0.04 3.23 3.67 1uhuA4 TRP 86 HB3 0.22 -0.05 -0.03 -0.04 3.23 3.33 1uhuA4 TRP 86 HD1 -0.00 0.24 -0.04 -0.04 7.22 7.38 1uhuA4 TRP 86 HE1 -1.34 -0.01 -0.07 -0.04 10.20 8.74 1uhuA4 TRP 86 HE3 0.14 0.01 -0.01 -0.04 7.59 7.70 1uhuA4 TRP 86 HZ2 0.27 0.02 -0.07 -0.04 7.44 7.62 1uhuA4 TRP 86 HZ3 -1.09 -0.05 -0.23 -0.04 7.13 5.72 1uhuA4 TRP 86 HH2 0.07 -0.10 -0.27 -0.04 7.19 6.84 1uhuA4 GLN 87 H 0.30 0.50 -0.23 -0.55 8.47 8.50 1uhuA4 GLN 87 HA 0.24 -0.08 0.32 -0.75 4.36 4.10 1uhuA4 GLN 87 HB2 0.07 0.00 0.07 -0.04 2.15 2.26 1uhuA4 GLN 87 HB3 0.10 0.16 0.12 -0.04 2.02 2.36 1uhuA4 GLN 87 HG2 0.16 -0.03 -0.08 -0.04 2.40 2.41 1uhuA4 GLN 87 HG3 0.20 -0.08 0.00 -0.04 2.39 2.47 1uhuA4 GLN 87 HE21 0.10 -0.01 -0.10 -0.04 6.97 6.91 1uhuA4 GLN 87 HE22 0.03 0.00 -0.05 -0.04 7.69 7.63 1uhuA4 ASP 88 H 0.17 0.61 -0.08 -0.55 8.40 8.54 1uhuA4 ASP 88 HA 0.09 -0.04 0.33 -0.75 4.63 4.25 1uhuA4 ASP 88 HB2 0.10 0.05 0.08 -0.04 2.71 2.90 1uhuA4 ASP 88 HB3 0.10 0.07 0.03 -0.04 2.70 2.85 1uhuA4 LEU 89 H 0.19 0.74 -0.23 -0.55 8.37 8.52 1uhuA4 LEU 89 HA 0.03 0.02 0.28 -0.75 4.35 3.92 1uhuA4 LEU 89 HB2 0.30 0.15 0.18 -0.04 1.64 2.23 1uhuA4 LEU 89 HB3 0.13 -0.06 -0.07 -0.04 1.64 1.60 1uhuA4 LEU 89 HG 0.12 0.01 -0.06 -0.04 1.64 1.67 1uhuA4 LEU 89 HD13 0.07 -0.05 -0.17 -0.04 0.93 0.74 1uhuA4 LEU 89 HD23 0.19 -0.01 -0.06 -0.04 0.89 0.97 1uhuA4 VAL 90 H 0.25 0.56 -0.11 -0.55 8.24 8.39 1uhuA4 VAL 90 HA 0.06 -0.00 0.31 -0.75 4.13 3.75 1uhuA4 VAL 90 HB 0.18 0.12 0.16 -0.04 2.12 2.53 1uhuA4 VAL 90 HG13 0.10 -0.00 -0.03 -0.04 0.97 1.00 1uhuA4 VAL 90 HG23 0.38 -0.00 -0.17 -0.04 0.95 1.12 1uhuA4 GLN 91 H 0.09 0.49 -0.14 -0.55 8.47 8.36 1uhuA4 GLN 91 HA 0.03 -0.07 0.37 -0.75 4.36 3.93 1uhuA4 GLN 91 HB2 0.05 0.14 0.20 -0.04 2.15 2.50 1uhuA4 GLN 91 HB3 0.03 -0.06 0.02 -0.04 2.02 1.96 1uhuA4 GLN 91 HG2 0.05 -0.06 0.05 -0.04 2.40 2.40 1uhuA4 GLN 91 HG3 0.09 0.06 0.01 -0.04 2.39 2.50 1uhuA4 GLN 91 HE21 0.09 -0.01 -0.07 -0.04 6.97 6.94 1uhuA4 GLN 91 HE22 0.06 -0.03 -0.03 -0.04 7.69 7.65 1uhuA4 ASN 92 H 0.01 0.63 -0.04 -0.55 8.53 8.57 1uhuA4 ASN 92 HA -0.04 0.06 0.70 -0.75 4.76 4.72 1uhuA4 ASN 92 HB2 -0.00 0.07 0.15 -0.04 2.88 3.06 1uhuA4 ASN 92 HB3 -0.03 -0.08 0.12 -0.04 2.79 2.76 1uhuA4 ASN 92 HD21 0.01 0.06 0.02 -0.04 7.03 7.08 1uhuA4 ASN 92 HD22 0.01 -0.05 -0.03 -0.04 7.74 7.63 1uhuA4 SER 93 H -0.09 0.34 -0.09 -0.55 8.46 8.08 1uhuA4 SER 93 HA -0.29 0.14 0.42 -0.75 4.49 4.00 1uhuA4 SER 93 HB2 -0.24 -0.07 0.11 -0.04 3.95 3.71 1uhuA4 SER 93 HB3 -0.13 0.20 0.21 -0.04 3.93 4.17 1uhuA4 PRO 94 HA -0.21 0.16 0.55 -0.51 4.44 4.43 1uhuA4 PRO 94 HB2 -1.16 -0.24 0.09 -0.04 2.28 0.93 1uhuA4 PRO 94 HB3 -0.15 0.07 0.15 -0.04 2.02 2.04 1uhuA4 PRO 94 HG2 -2.09 -0.09 0.01 -0.04 2.03 -0.18 1uhuA4 PRO 94 HG3 -0.46 0.06 0.08 -0.04 2.03 1.67 1uhuA4 PRO 94 HD2 -0.76 -0.04 0.20 -0.04 3.68 3.05 1uhuA4 PRO 94 HD3 -0.38 0.55 0.34 -0.04 3.65 4.12 1uhuA4 PRO 95 HA -0.11 0.35 0.60 -0.51 4.44 4.77 1uhuA4 PRO 95 HB2 0.03 0.01 0.02 -0.04 2.28 2.30 1uhuA4 PRO 95 HB3 -0.02 0.05 0.14 -0.04 2.02 2.14 1uhuA4 PRO 95 HG2 0.07 0.00 0.08 -0.04 2.03 2.15 1uhuA4 PRO 95 HG3 0.00 0.05 0.10 -0.04 2.03 2.15 1uhuA4 PRO 95 HD2 0.03 0.03 0.24 -0.04 3.68 3.95 1uhuA4 PRO 95 HD3 -0.06 0.21 0.25 -0.04 3.65 4.00 1uhuA4 TRP 96 H -0.15 0.09 -0.14 -0.55 7.97 7.22 1uhuA4 TRP 96 HA 0.05 0.13 0.45 -0.75 4.62 4.50 1uhuA4 TRP 96 HB2 0.30 0.02 0.07 -0.04 3.23 3.58 1uhuA4 TRP 96 HB3 0.01 -0.03 0.04 -0.04 3.23 3.22 1uhuA4 TRP 96 HD1 -0.29 -0.01 0.05 -0.04 7.22 6.92 1uhuA4 TRP 96 HE1 -0.22 0.02 0.02 -0.04 10.20 9.99 1uhuA4 TRP 96 HE3 0.24 0.00 -0.26 -0.04 7.59 7.53 1uhuA4 TRP 96 HZ2 -0.07 0.00 -0.06 -0.04 7.44 7.26 1uhuA4 TRP 96 HZ3 0.25 -0.19 -0.66 -0.04 7.13 6.49 1uhuA4 TRP 96 HH2 0.09 -0.06 -0.14 -0.04 7.19 7.05 1uhuA4 ILE 97 H -0.65 0.09 -0.80 -0.55 8.25 6.33 1uhuA4 ILE 97 HA -0.31 0.13 0.77 -0.75 4.18 4.01 1uhuA4 ILE 97 HB -1.09 0.09 0.08 -0.04 1.89 0.92 1uhuA4 ILE 97 HG12 -0.96 -0.03 -0.13 -0.04 1.49 0.34 1uhuA4 ILE 97 HG13 -3.86 -0.11 -0.29 -0.04 1.21 -3.08 1uhuA4 ILE 97 HG23 -1.14 0.01 -0.20 -0.04 0.93 -0.44 1uhuA4 ILE 97 HD13 -1.05 0.01 -0.08 -0.04 0.88 -0.28 1uhuA4 LYS 98 H -0.37 0.68 0.10 -0.55 8.42 8.28 1uhuA4 LYS 98 HA -0.13 0.07 0.72 -0.75 4.32 4.23 1uhuA4 LYS 98 HB2 -0.11 0.01 0.01 -0.04 1.87 1.73 1uhuA4 LYS 98 HB3 -0.21 0.03 0.05 -0.04 1.79 1.61 1uhuA4 LYS 98 HG2 -0.18 0.08 -0.11 -0.04 1.46 1.21 1uhuA4 LYS 98 HG3 -0.18 0.03 0.13 -0.04 1.46 1.40 1uhuA4 LYS 98 HD2 -0.07 -0.03 -0.25 -0.04 1.69 1.30 1uhuA4 LYS 98 HD3 -0.08 0.01 -0.06 -0.04 1.68 1.50 1uhuA4 LYS 98 HE2 -0.09 -0.02 -0.05 -0.04 2.99 2.79 1uhuA4 LYS 98 HE3 -0.05 -0.10 -0.04 -0.04 2.99 2.76 1uhuA4 SER 99 H -0.04 0.21 0.16 -0.55 8.46 8.24 1uhuA4 SER 99 HA -0.02 0.21 1.00 -0.75 4.49 4.92 1uhuA4 SER 99 HB2 0.02 -0.01 -0.07 -0.04 3.95 3.85 1uhuA4 SER 99 HB3 0.02 0.08 -0.12 -0.04 3.93 3.87 1uhuA4 GLY 100 H -0.01 0.14 0.13 -0.55 8.43 8.14 1uhuA4 GLY 100 HA2 -0.01 0.15 0.45 -0.51 4.01 4.09 1uhuA4 GLY 100 HA3 -0.01 -0.02 0.32 -0.51 4.01 3.80 1uhuA4 PRO 101 HA 0.01 0.11 0.41 -0.51 4.44 4.45 1uhuA4 PRO 101 HB2 0.00 0.00 0.21 -0.04 2.28 2.46 1uhuA4 PRO 101 HB3 0.00 0.01 0.09 -0.04 2.02 2.09 1uhuA4 PRO 101 HG2 -0.00 -0.01 0.09 -0.04 2.03 2.07 1uhuA4 PRO 101 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 1uhuA4 PRO 101 HD2 -0.01 0.04 0.13 -0.04 3.68 3.80 1uhuA4 PRO 101 HD3 -0.01 0.31 0.31 -0.04 3.65 4.22 1uhuA4 SER 102 H 0.00 0.62 -0.12 -0.55 8.46 8.41 1uhuA4 SER 102 HA 0.00 0.19 0.87 -0.75 4.49 4.79 1uhuA4 SER 102 HB2 0.00 0.03 0.03 -0.04 3.95 3.97 1uhuA4 SER 102 HB3 0.00 -0.02 0.09 -0.04 3.93 3.96 1uhuA4 SER 103 H 0.01 0.28 0.21 -0.55 8.46 8.41 1uhuA4 SER 103 HA 0.01 0.17 0.62 -0.75 4.49 4.53 1uhuA4 SER 103 HB2 0.01 -0.04 -0.07 -0.04 3.95 3.81 1uhuA4 SER 103 HB3 0.01 -0.04 -0.01 -0.04 3.93 3.86 1uhuA4 GLY 104 H 0.01 0.11 0.04 -0.55 8.43 8.04 1uhuA4 GLY 104 HA2 0.01 0.04 0.19 -0.51 4.01 3.75 1uhuA4 GLY 104 HA3 0.01 0.15 0.33 -0.51 4.01 3.99