============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 8 0.900 11.264 -29.281 13.727 -99.200 -91.000 HIS 34 0.900 -13.342 1.135 1.840 -99.200 -91.000 TRP 35 1.040 -7.258 -4.345 3.569 -99.200 -91.000 TRP6 35 1.020 -6.595 -2.042 3.654 -99.200 -91.000 HIS 46 0.900 -0.694 -11.707 18.169 -99.200 -91.000 TYR 50 0.840 -4.638 -5.991 6.248 -99.200 -91.000 TYR 53 0.840 5.726 -2.204 -1.653 -99.200 -91.000 TYR 54 0.840 0.884 5.180 -3.004 -99.200 -91.000 TRP 55 1.040 2.541 1.444 -10.511 -99.200 -91.000 TRP6 55 1.020 2.608 -0.756 -9.549 -99.200 -91.000 HIS 67 0.900 13.679 7.455 -14.252 -99.200 -91.000 PHE 75 1.000 -3.134 2.972 5.286 -99.200 -91.000 HIS 81 0.900 -11.676 2.179 6.613 -99.200 -91.000 PHE 90 1.000 -8.682 14.910 -16.609 -99.200 -91.000 HIS 92 0.900 -5.504 4.002 -14.392 -99.200 -91.000 TYR 93 0.840 -2.020 8.437 -8.589 -99.200 -91.000 PHE 114 1.000 -6.240 5.323 -6.608 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uenA13 GLY 1 HA2 -0.00 -0.05 0.17 -0.51 4.01 3.62 1uenA13 GLY 1 HA3 -0.00 -0.04 0.13 -0.51 4.01 3.59 1uenA13 SER 2 H -0.00 0.30 0.18 -0.55 8.46 8.39 1uenA13 SER 2 HA -0.00 0.13 0.46 -0.75 4.49 4.33 1uenA13 SER 2 HB2 -0.00 0.08 -0.01 -0.04 3.95 3.98 1uenA13 SER 2 HB3 -0.00 -0.06 0.02 -0.04 3.93 3.85 1uenA13 SER 3 H -0.00 0.33 0.20 -0.55 8.46 8.45 1uenA13 SER 3 HA -0.00 0.12 0.65 -0.75 4.49 4.50 1uenA13 SER 3 HB2 -0.00 0.01 -0.06 -0.04 3.95 3.85 1uenA13 SER 3 HB3 -0.00 0.01 0.06 -0.04 3.93 3.96 1uenA13 GLY 4 H -0.00 0.30 0.19 -0.55 8.43 8.38 1uenA13 GLY 4 HA2 -0.00 0.14 0.65 -0.51 4.01 4.29 1uenA13 GLY 4 HA3 -0.00 0.02 0.29 -0.51 4.01 3.80 1uenA13 SER 5 H -0.00 0.37 0.21 -0.55 8.46 8.48 1uenA13 SER 5 HA -0.01 0.05 0.37 -0.75 4.49 4.15 1uenA13 SER 5 HB2 -0.00 -0.01 -0.03 -0.04 3.95 3.86 1uenA13 SER 5 HB3 -0.00 0.05 0.09 -0.04 3.93 4.02 1uenA13 SER 6 H -0.01 0.37 0.24 -0.55 8.46 8.51 1uenA13 SER 6 HA -0.01 0.15 0.30 -0.75 4.49 4.18 1uenA13 SER 6 HB2 -0.01 0.03 -0.13 -0.04 3.95 3.79 1uenA13 SER 6 HB3 -0.02 -0.01 0.01 -0.04 3.93 3.86 1uenA13 GLY 7 H -0.04 0.33 0.17 -0.55 8.43 8.35 1uenA13 GLY 7 HA2 -0.11 -0.00 0.35 -0.51 4.01 3.73 1uenA13 GLY 7 HA3 -0.04 0.11 0.50 -0.51 4.01 4.07 1uenA13 HIS 8 H -0.04 0.12 0.10 -0.55 8.41 8.04 1uenA13 HIS 8 HA 0.00 0.09 0.72 -0.75 4.63 4.69 1uenA13 HIS 8 HB2 0.00 0.04 -0.01 -0.04 3.26 3.25 1uenA13 HIS 8 HB3 0.00 -0.07 0.07 -0.04 3.20 3.16 1uenA13 HIS 8 HD2 0.00 0.02 0.04 -0.04 6.97 6.99 1uenA13 HIS 8 HE1 0.00 0.01 0.01 -0.04 7.75 7.73 1uenA13 SER 9 H 0.11 0.06 0.11 -0.55 8.46 8.19 1uenA13 SER 9 HA 0.03 0.11 0.45 -0.75 4.49 4.33 1uenA13 SER 9 HB2 0.03 -0.01 0.13 -0.04 3.95 4.06 1uenA13 SER 9 HB3 0.04 -0.14 0.16 -0.04 3.93 3.95 1uenA13 GLY 10 H 0.04 -0.05 -0.04 -0.55 8.43 7.83 1uenA13 GLY 10 HA2 0.01 -0.04 0.30 -0.51 4.01 3.77 1uenA13 GLY 10 HA3 0.03 0.14 0.45 -0.51 4.01 4.12 1uenA13 GLU 11 H 0.00 0.16 -0.05 -0.55 8.60 8.17 1uenA13 GLU 11 HA 0.00 0.16 0.79 -0.75 4.29 4.49 1uenA13 GLU 11 HB2 -0.01 0.08 0.06 -0.04 2.09 2.18 1uenA13 GLU 11 HB3 -0.00 0.07 -0.09 -0.04 1.99 1.92 1uenA13 GLU 11 HG2 -0.00 -0.13 -0.16 -0.04 2.34 2.01 1uenA13 GLU 11 HG3 -0.01 0.01 0.13 -0.04 2.34 2.43 1uenA13 ASP 12 H 0.00 0.00 0.14 -0.55 8.40 8.00 1uenA13 ASP 12 HA 0.00 0.20 0.63 -0.75 4.63 4.70 1uenA13 ASP 12 HB2 0.01 -0.03 -0.02 -0.04 2.71 2.62 1uenA13 ASP 12 HB3 0.01 -0.04 0.01 -0.04 2.70 2.64 1uenA13 LEU 13 H 0.00 -0.07 0.12 -0.55 8.37 7.87 1uenA13 LEU 13 HA -0.00 0.03 0.58 -0.75 4.35 4.20 1uenA13 LEU 13 HB2 0.00 -0.05 0.03 -0.04 1.64 1.58 1uenA13 LEU 13 HB3 0.00 0.22 -0.08 -0.04 1.64 1.74 1uenA13 LEU 13 HG 0.00 -0.11 -0.07 -0.04 1.64 1.42 1uenA13 LEU 13 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 1uenA13 LEU 13 HD23 0.00 0.02 -0.16 -0.04 0.89 0.71 1uenA13 PRO 14 HA -0.01 0.28 0.36 -0.51 4.44 4.56 1uenA13 PRO 14 HB2 -0.01 -0.01 -0.02 -0.04 2.28 2.20 1uenA13 PRO 14 HB3 -0.02 -0.05 -0.03 -0.04 2.02 1.89 1uenA13 PRO 14 HG2 -0.00 0.03 -0.22 -0.04 2.03 1.80 1uenA13 PRO 14 HG3 -0.01 -0.02 -0.23 -0.04 2.03 1.73 1uenA13 PRO 14 HD2 -0.00 0.12 -0.09 -0.04 3.68 3.67 1uenA13 PRO 14 HD3 -0.01 0.09 0.08 -0.04 3.65 3.77 1uenA13 MET 15 H 0.00 0.41 0.24 -0.55 8.47 8.58 1uenA13 MET 15 HA 0.01 0.17 0.76 -0.75 4.52 4.71 1uenA13 MET 15 HB2 0.01 -0.08 0.10 -0.04 2.15 2.15 1uenA13 MET 15 HB3 0.01 -0.06 0.06 -0.04 2.03 1.99 1uenA13 MET 15 HG2 0.00 0.07 -0.22 -0.04 2.63 2.44 1uenA13 MET 15 HG3 0.00 0.16 -0.12 -0.04 2.56 2.56 1uenA13 MET 15 HE3 0.01 0.02 -0.05 -0.04 2.10 2.04 1uenA13 VAL 16 H 0.02 0.13 0.17 -0.55 8.24 8.01 1uenA13 VAL 16 HA 0.02 0.18 0.67 -0.75 4.13 4.25 1uenA13 VAL 16 HB 0.04 0.01 0.18 -0.04 2.12 2.31 1uenA13 VAL 16 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.85 1uenA13 VAL 16 HG23 0.04 -0.02 -0.07 -0.04 0.95 0.85 1uenA13 ALA 17 H 0.04 0.16 0.14 -0.55 8.40 8.20 1uenA13 ALA 17 HA 0.06 0.11 0.74 -0.75 4.34 4.50 1uenA13 ALA 17 HB3 0.04 -0.01 -0.29 -0.04 1.41 1.10 1uenA13 PRO 18 HA 0.18 0.03 0.38 -0.51 4.44 4.51 1uenA13 PRO 18 HB2 0.28 0.01 -0.01 -0.04 2.28 2.53 1uenA13 PRO 18 HB3 0.39 0.11 0.07 -0.04 2.02 2.55 1uenA13 PRO 18 HG2 -0.06 -0.01 0.01 -0.04 2.03 1.92 1uenA13 PRO 18 HG3 0.06 0.03 -0.04 -0.04 2.03 2.03 1uenA13 PRO 18 HD2 0.04 0.12 0.11 -0.04 3.68 3.91 1uenA13 PRO 18 HD3 0.12 0.08 0.13 -0.04 3.65 3.94 1uenA13 GLY 19 H 0.13 0.12 0.10 -0.55 8.43 8.23 1uenA13 GLY 19 HA2 0.07 0.13 0.53 -0.51 4.01 4.23 1uenA13 GLY 19 HA3 0.07 0.02 0.35 -0.51 4.01 3.93 1uenA13 ASN 20 H 0.05 0.10 0.14 -0.55 8.53 8.27 1uenA13 ASN 20 HA 0.04 0.03 0.35 -0.75 4.76 4.43 1uenA13 ASN 20 HB2 0.02 -0.02 0.14 -0.04 2.88 2.98 1uenA13 ASN 20 HB3 0.02 -0.02 0.10 -0.04 2.79 2.85 1uenA13 ASN 20 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.94 1uenA13 ASN 20 HD22 -0.01 -0.00 -0.05 -0.04 7.74 7.64 1uenA13 VAL 21 H 0.07 0.06 -0.00 -0.55 8.24 7.82 1uenA13 VAL 21 HA 0.14 0.28 0.88 -0.75 4.13 4.68 1uenA13 VAL 21 HB 0.07 -0.03 0.08 -0.04 2.12 2.20 1uenA13 VAL 21 HG13 0.12 0.00 -0.08 -0.04 0.97 0.97 1uenA13 VAL 21 HG23 0.12 -0.02 -0.03 -0.04 0.95 0.99 1uenA13 ARG 22 H 0.11 0.74 0.44 -0.55 8.46 9.20 1uenA13 ARG 22 HA 0.03 0.12 0.76 -0.75 4.34 4.49 1uenA13 ARG 22 HB2 -0.00 -0.02 0.05 -0.04 1.90 1.89 1uenA13 ARG 22 HB3 -0.03 -0.03 0.03 -0.04 1.80 1.74 1uenA13 ARG 22 HG2 0.01 0.08 -0.41 -0.04 1.67 1.30 1uenA13 ARG 22 HG3 -0.05 -0.04 -0.08 -0.04 1.67 1.47 1uenA13 ARG 22 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.16 1uenA13 ARG 22 HD3 0.01 0.15 0.06 -0.04 3.22 3.40 1uenA13 VAL 23 H 0.01 0.29 0.18 -0.55 8.24 8.17 1uenA13 VAL 23 HA -0.00 0.17 0.72 -0.75 4.13 4.27 1uenA13 VAL 23 HB -0.10 0.02 0.11 -0.04 2.12 2.11 1uenA13 VAL 23 HG13 0.05 0.01 -0.25 -0.04 0.97 0.75 1uenA13 VAL 23 HG23 -0.61 -0.00 -0.24 -0.04 0.95 0.06 1uenA13 ASN 24 H -0.08 0.71 0.31 -0.55 8.53 8.92 1uenA13 ASN 24 HA -0.05 0.13 0.84 -0.75 4.76 4.92 1uenA13 ASN 24 HB2 -0.04 0.02 -0.01 -0.04 2.88 2.80 1uenA13 ASN 24 HB3 -0.02 -0.04 0.03 -0.04 2.79 2.72 1uenA13 ASN 24 HD21 -0.02 -0.12 -0.30 -0.04 7.03 6.55 1uenA13 ASN 24 HD22 -0.02 0.12 -0.22 -0.04 7.74 7.58 1uenA13 VAL 25 H -0.05 0.20 0.16 -0.55 8.24 8.01 1uenA13 VAL 25 HA -0.13 -0.04 0.96 -0.75 4.13 4.16 1uenA13 VAL 25 HB -0.04 0.07 0.12 -0.04 2.12 2.24 1uenA13 VAL 25 HG13 0.05 0.01 -0.03 -0.04 0.97 0.96 1uenA13 VAL 25 HG23 0.05 -0.00 0.00 -0.04 0.95 0.96 1uenA13 VAL 26 H -0.06 0.26 0.32 -0.55 8.24 8.20 1uenA13 VAL 26 HA -0.02 0.12 0.57 -0.75 4.13 4.04 1uenA13 VAL 26 HB -0.03 -0.02 -0.10 -0.04 2.12 1.93 1uenA13 VAL 26 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.80 1uenA13 VAL 26 HG23 -0.06 -0.03 -0.23 -0.04 0.95 0.59 1uenA13 ASN 27 H -0.02 0.44 0.23 -0.55 8.53 8.63 1uenA13 ASN 27 HA 0.01 0.19 0.70 -0.75 4.76 4.91 1uenA13 ASN 27 HB2 -0.00 -0.05 0.02 -0.04 2.88 2.80 1uenA13 ASN 27 HB3 0.01 -0.19 0.13 -0.04 2.79 2.70 1uenA13 ASN 27 HD21 -0.01 -0.04 -0.09 -0.04 7.03 6.84 1uenA13 ASN 27 HD22 -0.01 0.06 -0.10 -0.04 7.74 7.65 1uenA13 SER 28 H 0.03 0.14 0.16 -0.55 8.46 8.24 1uenA13 SER 28 HA 0.07 0.03 0.46 -0.75 4.49 4.30 1uenA13 SER 28 HB2 0.06 0.17 -0.01 -0.04 3.95 4.12 1uenA13 SER 28 HB3 0.06 -0.13 0.15 -0.04 3.93 3.97 1uenA13 THR 29 H 0.03 0.01 -0.13 -0.55 8.28 7.64 1uenA13 THR 29 HA 0.03 0.30 0.32 -0.75 4.39 4.28 1uenA13 THR 29 HB 0.03 -0.02 0.12 -0.04 4.32 4.41 1uenA13 THR 29 HG23 0.05 0.04 -0.11 -0.04 1.22 1.15 1uenA13 LEU 30 H -0.00 0.21 -0.32 -0.55 8.37 7.71 1uenA13 LEU 30 HA -0.05 0.38 0.95 -0.75 4.35 4.88 1uenA13 LEU 30 HB2 -0.02 -0.03 -0.15 -0.04 1.64 1.40 1uenA13 LEU 30 HB3 -0.03 -0.12 -0.01 -0.04 1.64 1.44 1uenA13 LEU 30 HG -0.06 0.03 -0.15 -0.04 1.64 1.42 1uenA13 LEU 30 HD13 -0.04 0.02 -0.13 -0.04 0.93 0.74 1uenA13 LEU 30 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.74 1uenA13 ALA 31 H -0.13 0.54 0.28 -0.55 8.40 8.54 1uenA13 ALA 31 HA -0.17 -0.11 0.90 -0.75 4.34 4.21 1uenA13 ALA 31 HB3 -0.51 0.04 -0.13 -0.04 1.41 0.76 1uenA13 GLU 32 H -0.22 0.78 0.31 -0.55 8.60 8.93 1uenA13 GLU 32 HA -0.23 0.18 0.86 -0.75 4.29 4.36 1uenA13 GLU 32 HB2 -0.05 0.01 0.02 -0.04 2.09 2.03 1uenA13 GLU 32 HB3 0.01 -0.01 -0.11 -0.04 1.99 1.84 1uenA13 GLU 32 HG2 -0.31 0.05 -0.11 -0.04 2.34 1.93 1uenA13 GLU 32 HG3 -0.15 -0.03 -0.08 -0.04 2.34 2.04 1uenA13 VAL 33 H -0.24 0.66 0.32 -0.55 8.24 8.43 1uenA13 VAL 33 HA -0.01 0.19 1.04 -0.75 4.13 4.60 1uenA13 VAL 33 HB 0.17 -0.02 -0.01 -0.04 2.12 2.21 1uenA13 VAL 33 HG13 0.18 0.03 -0.12 -0.04 0.97 1.02 1uenA13 VAL 33 HG23 -0.13 -0.02 -0.24 -0.04 0.95 0.52 1uenA13 HIS 34 H 0.16 0.88 0.41 -0.55 8.41 9.32 1uenA13 HIS 34 HA -0.39 0.22 1.02 -0.75 4.63 4.73 1uenA13 HIS 34 HB2 -0.10 -0.06 0.07 -0.04 3.26 3.13 1uenA13 HIS 34 HB3 -0.22 0.07 0.08 -0.04 3.20 3.08 1uenA13 HIS 34 HD2 -0.10 -0.01 -0.42 -0.04 6.97 6.39 1uenA13 HIS 34 HE1 -0.11 -0.02 -0.10 -0.04 7.75 7.48 1uenA13 TRP 35 H -0.57 0.81 0.36 -0.55 7.97 8.02 1uenA13 TRP 35 HA -0.03 0.18 0.65 -0.75 4.62 4.67 1uenA13 TRP 35 HB2 -0.07 0.03 -0.02 -0.04 3.23 3.13 1uenA13 TRP 35 HB3 -0.08 -0.03 -0.24 -0.04 3.23 2.84 1uenA13 TRP 35 HD1 -0.35 0.21 -0.33 -0.04 7.22 6.72 1uenA13 TRP 35 HE1 -2.27 0.15 -0.02 -0.04 10.20 8.01 1uenA13 TRP 35 HE3 -0.16 -0.05 -0.53 -0.04 7.59 6.81 1uenA13 TRP 35 HZ2 -0.24 0.15 -0.25 -0.04 7.44 7.07 1uenA13 TRP 35 HZ3 -0.31 -0.01 -0.27 -0.04 7.13 6.49 1uenA13 TRP 35 HH2 -0.42 0.02 -0.52 -0.04 7.19 6.24 1uenA13 ASP 36 H 0.17 0.60 0.02 -0.55 8.40 8.64 1uenA13 ASP 36 HA 0.00 0.08 0.42 -0.75 4.63 4.38 1uenA13 ASP 36 HB2 0.11 -0.34 0.05 -0.04 2.71 2.49 1uenA13 ASP 36 HB3 0.07 0.17 -0.05 -0.04 2.70 2.85 1uenA13 PRO 37 HA 0.29 0.10 0.63 -0.51 4.44 4.95 1uenA13 PRO 37 HB2 0.10 0.05 0.01 -0.04 2.28 2.39 1uenA13 PRO 37 HB3 0.10 0.07 0.12 -0.04 2.02 2.27 1uenA13 PRO 37 HG2 0.03 -0.02 0.10 -0.04 2.03 2.10 1uenA13 PRO 37 HG3 -0.00 0.02 0.10 -0.04 2.03 2.10 1uenA13 PRO 37 HD2 0.01 0.02 0.24 -0.04 3.68 3.91 1uenA13 PRO 37 HD3 -0.05 0.19 0.25 -0.04 3.65 3.99 1uenA13 VAL 38 H 0.28 0.12 0.11 -0.55 8.24 8.20 1uenA13 VAL 38 HA 0.11 0.13 0.62 -0.75 4.13 4.24 1uenA13 VAL 38 HB 0.08 0.01 -0.04 -0.04 2.12 2.13 1uenA13 VAL 38 HG13 0.15 0.03 -0.31 -0.04 0.97 0.81 1uenA13 VAL 38 HG23 0.14 -0.00 -0.07 -0.04 0.95 0.98 1uenA13 PRO 39 HA 0.04 0.12 0.49 -0.51 4.44 4.58 1uenA13 PRO 39 HB2 0.02 -0.14 -0.05 -0.04 2.28 2.08 1uenA13 PRO 39 HB3 0.03 0.09 0.09 -0.04 2.02 2.19 1uenA13 PRO 39 HG2 0.03 0.04 0.04 -0.04 2.03 2.10 1uenA13 PRO 39 HG3 0.03 0.11 0.07 -0.04 2.03 2.20 1uenA13 PRO 39 HD2 0.05 0.05 0.14 -0.04 3.68 3.87 1uenA13 PRO 39 HD3 0.06 0.21 0.20 -0.04 3.65 4.08 1uenA13 LEU 40 H 0.02 0.20 0.17 -0.55 8.37 8.21 1uenA13 LEU 40 HA 0.01 0.11 0.26 -0.75 4.35 3.98 1uenA13 LEU 40 HB2 0.01 0.04 0.16 -0.04 1.64 1.82 1uenA13 LEU 40 HB3 -0.00 0.02 0.07 -0.04 1.64 1.68 1uenA13 LEU 40 HG -0.02 -0.01 0.08 -0.04 1.64 1.65 1uenA13 LEU 40 HD13 0.01 0.02 0.03 -0.04 0.93 0.94 1uenA13 LEU 40 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.79 1uenA13 LYS 41 H 0.01 0.05 -0.25 -0.55 8.42 7.67 1uenA13 LYS 41 HA -0.01 0.08 0.41 -0.75 4.32 4.06 1uenA13 LYS 41 HB2 0.01 -0.04 -0.02 -0.04 1.87 1.78 1uenA13 LYS 41 HB3 0.00 0.08 -0.09 -0.04 1.79 1.74 1uenA13 LYS 41 HG2 0.00 0.04 -0.00 -0.04 1.46 1.46 1uenA13 LYS 41 HG3 -0.00 0.03 0.03 -0.04 1.46 1.47 1uenA13 LYS 41 HD2 0.00 -0.10 0.00 -0.04 1.69 1.55 1uenA13 LYS 41 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 1uenA13 LYS 41 HE2 0.00 0.03 -0.00 -0.04 2.99 2.97 1uenA13 LYS 41 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1uenA13 SER 42 H 0.01 0.44 -0.44 -0.55 8.46 7.93 1uenA13 SER 42 HA 0.01 0.10 0.38 -0.75 4.49 4.22 1uenA13 SER 42 HB2 0.02 -0.14 0.03 -0.04 3.95 3.82 1uenA13 SER 42 HB3 0.02 -0.02 0.03 -0.04 3.93 3.93 1uenA13 ILE 43 H -0.01 0.24 -0.28 -0.55 8.25 7.66 1uenA13 ILE 43 HA -0.02 0.04 0.14 -0.75 4.18 3.59 1uenA13 ILE 43 HB -0.04 0.09 -0.02 -0.04 1.89 1.88 1uenA13 ILE 43 HG12 -0.02 0.00 -0.13 -0.04 1.49 1.30 1uenA13 ILE 43 HG13 0.00 0.10 -0.08 -0.04 1.21 1.20 1uenA13 ILE 43 HG23 -0.03 -0.05 -0.25 -0.04 0.93 0.56 1uenA13 ILE 43 HD13 0.00 0.00 -0.10 -0.04 0.88 0.75 1uenA13 ARG 44 H -0.02 0.20 -0.33 -0.55 8.46 7.75 1uenA13 ARG 44 HA -0.03 -0.01 0.15 -0.75 4.34 3.70 1uenA13 ARG 44 HB2 -0.01 0.35 -0.32 -0.04 1.90 1.88 1uenA13 ARG 44 HB3 -0.01 -0.18 0.03 -0.04 1.80 1.61 1uenA13 ARG 44 HG2 -0.01 0.10 -0.07 -0.04 1.67 1.65 1uenA13 ARG 44 HG3 -0.00 0.11 -0.23 -0.04 1.67 1.51 1uenA13 ARG 44 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1uenA13 ARG 44 HD3 -0.00 0.02 0.00 -0.04 3.22 3.20 1uenA13 GLY 45 H -0.07 0.05 -0.49 -0.55 8.43 7.37 1uenA13 GLY 45 HA2 -0.03 0.09 0.44 -0.51 4.01 4.00 1uenA13 GLY 45 HA3 -0.01 0.11 0.18 -0.51 4.01 3.78 1uenA13 HIS 46 H 0.06 0.17 0.09 -0.55 8.41 8.18 1uenA13 HIS 46 HA -0.00 0.09 0.69 -0.75 4.63 4.65 1uenA13 HIS 46 HB2 -0.00 -0.04 0.04 -0.04 3.26 3.22 1uenA13 HIS 46 HB3 0.00 0.09 -0.06 -0.04 3.20 3.19 1uenA13 HIS 46 HD2 0.01 0.01 0.07 -0.04 6.97 7.01 1uenA13 HIS 46 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.68 1uenA13 LEU 47 H 0.07 0.13 0.04 -0.55 8.37 8.06 1uenA13 LEU 47 HA -0.03 0.12 0.58 -0.75 4.35 4.26 1uenA13 LEU 47 HB2 -0.01 -0.04 0.08 -0.04 1.64 1.63 1uenA13 LEU 47 HB3 0.05 -0.04 0.07 -0.04 1.64 1.69 1uenA13 LEU 47 HG -0.06 0.04 -0.35 -0.04 1.64 1.23 1uenA13 LEU 47 HD13 -0.40 0.03 0.00 -0.04 0.93 0.52 1uenA13 LEU 47 HD23 0.07 -0.00 -0.13 -0.04 0.89 0.79 1uenA13 GLN 48 H -0.02 0.56 0.54 -0.55 8.47 9.01 1uenA13 GLN 48 HA 0.02 0.05 0.68 -0.75 4.36 4.35 1uenA13 GLN 48 HB2 -0.00 0.05 -0.17 -0.04 2.15 1.98 1uenA13 GLN 48 HB3 0.01 -0.04 -0.07 -0.04 2.02 1.88 1uenA13 GLN 48 HG2 0.02 -0.02 -0.19 -0.04 2.40 2.17 1uenA13 GLN 48 HG3 0.01 0.12 -0.38 -0.04 2.39 2.11 1uenA13 GLN 48 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.89 1uenA13 GLN 48 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.60 1uenA13 GLY 49 H -0.04 0.49 0.29 -0.55 8.43 8.62 1uenA13 GLY 49 HA2 0.11 0.30 0.52 -0.51 4.01 4.43 1uenA13 GLY 49 HA3 0.09 -0.01 0.33 -0.51 4.01 3.91 1uenA13 TYR 50 H 0.33 0.78 0.36 -0.55 8.29 9.22 1uenA13 TYR 50 HA -0.01 0.16 0.98 -0.75 4.56 4.93 1uenA13 TYR 50 HB2 0.13 0.02 0.05 -0.04 3.06 3.22 1uenA13 TYR 50 HB3 -0.40 -0.01 0.03 -0.04 2.98 2.56 1uenA13 TYR 50 HD2 0.06 0.03 -0.10 -0.04 7.15 7.10 1uenA13 TYR 50 HE2 0.22 0.01 -0.11 -0.04 6.85 6.93 1uenA13 ARG 51 H 0.05 0.67 0.35 -0.55 8.46 8.98 1uenA13 ARG 51 HA -0.01 0.20 0.88 -0.75 4.34 4.66 1uenA13 ARG 51 HB2 0.03 -0.04 -0.10 -0.04 1.90 1.75 1uenA13 ARG 51 HB3 0.09 0.00 0.03 -0.04 1.80 1.89 1uenA13 ARG 51 HG2 0.03 -0.01 -0.17 -0.04 1.67 1.48 1uenA13 ARG 51 HG3 -0.06 0.13 0.08 -0.04 1.67 1.78 1uenA13 ARG 51 HD2 0.19 -0.00 -0.08 -0.04 3.22 3.28 1uenA13 ARG 51 HD3 -0.02 -0.03 -0.07 -0.04 3.22 3.06 1uenA13 ILE 52 H -0.00 0.63 0.25 -0.55 8.25 8.58 1uenA13 ILE 52 HA 0.06 0.31 0.96 -0.75 4.18 4.76 1uenA13 ILE 52 HB 0.14 -0.07 -0.05 -0.04 1.89 1.87 1uenA13 ILE 52 HG12 -0.22 0.02 -0.20 -0.04 1.49 1.05 1uenA13 ILE 52 HG13 -0.10 -0.06 -0.45 -0.04 1.21 0.56 1uenA13 ILE 52 HG23 0.13 -0.02 -0.30 -0.04 0.93 0.70 1uenA13 ILE 52 HD13 -0.00 -0.00 -0.26 -0.04 0.88 0.58 1uenA13 TYR 53 H 0.28 0.71 0.34 -0.55 8.29 9.07 1uenA13 TYR 53 HA 0.13 0.22 0.99 -0.75 4.56 5.15 1uenA13 TYR 53 HB2 0.14 0.01 0.14 -0.04 3.06 3.30 1uenA13 TYR 53 HB3 0.24 0.01 0.06 -0.04 2.98 3.26 1uenA13 TYR 53 HD2 0.08 -0.01 -0.08 -0.04 7.15 7.09 1uenA13 TYR 53 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.74 1uenA13 TYR 54 H 0.08 0.64 0.29 -0.55 8.29 8.74 1uenA13 TYR 54 HA -0.11 0.04 0.44 -0.75 4.56 4.18 1uenA13 TYR 54 HB2 0.02 0.21 0.24 -0.04 3.06 3.49 1uenA13 TYR 54 HB3 0.05 -0.02 -0.19 -0.04 2.98 2.78 1uenA13 TYR 54 HD2 0.09 0.02 -0.35 -0.04 7.15 6.87 1uenA13 TYR 54 HE2 0.04 0.03 -0.28 -0.04 6.85 6.59 1uenA13 TRP 55 H -0.08 0.66 0.31 -0.55 7.97 8.31 1uenA13 TRP 55 HA 0.03 0.17 0.62 -0.75 4.62 4.68 1uenA13 TRP 55 HB2 0.00 0.12 0.03 -0.04 3.23 3.33 1uenA13 TRP 55 HB3 0.01 0.00 -0.01 -0.04 3.23 3.19 1uenA13 TRP 55 HD1 -0.02 0.21 -0.34 -0.04 7.22 7.04 1uenA13 TRP 55 HE1 0.01 -0.04 -0.11 -0.04 10.20 10.02 1uenA13 TRP 55 HE3 0.09 0.03 -0.34 -0.04 7.59 7.33 1uenA13 TRP 55 HZ2 0.03 -0.00 -0.08 -0.04 7.44 7.34 1uenA13 TRP 55 HZ3 0.07 0.02 -0.16 -0.04 7.13 7.01 1uenA13 TRP 55 HH2 0.03 0.02 -0.10 -0.04 7.19 7.09 1uenA13 LYS 56 H 0.23 0.40 0.26 -0.55 8.42 8.75 1uenA13 LYS 56 HA -0.80 0.10 0.65 -0.75 4.32 3.51 1uenA13 LYS 56 HB2 0.01 0.02 0.16 -0.04 1.87 2.02 1uenA13 LYS 56 HB3 0.01 -0.12 0.23 -0.04 1.79 1.87 1uenA13 LYS 56 HG2 -0.07 -0.04 -0.01 -0.04 1.46 1.31 1uenA13 LYS 56 HG3 -0.22 0.05 -0.18 -0.04 1.46 1.07 1uenA13 LYS 56 HD2 -0.92 0.10 0.06 -0.04 1.69 0.89 1uenA13 LYS 56 HD3 -0.10 -0.03 0.03 -0.04 1.68 1.54 1uenA13 LYS 56 HE2 -0.10 0.02 -0.02 -0.04 2.99 2.85 1uenA13 LYS 56 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.91 1uenA13 THR 57 H -0.44 0.70 0.33 -0.55 8.28 8.32 1uenA13 THR 57 HA 0.14 0.05 0.77 -0.75 4.39 4.60 1uenA13 THR 57 HB -0.07 -0.03 -0.37 -0.04 4.32 3.81 1uenA13 THR 57 HG23 0.23 -0.00 -0.16 -0.04 1.22 1.24 1uenA13 GLN 58 H 0.05 -0.00 0.18 -0.55 8.47 8.15 1uenA13 GLN 58 HA -0.03 0.16 0.88 -0.75 4.36 4.62 1uenA13 GLN 58 HB2 -0.00 0.01 0.05 -0.04 2.15 2.17 1uenA13 GLN 58 HB3 -0.02 0.04 0.05 -0.04 2.02 2.05 1uenA13 GLN 58 HG2 -0.06 -0.10 -0.56 -0.04 2.40 1.64 1uenA13 GLN 58 HG3 -0.02 0.02 -0.08 -0.04 2.39 2.26 1uenA13 GLN 58 HE21 -0.12 0.54 0.03 -0.04 6.97 7.38 1uenA13 GLN 58 HE22 -0.09 -0.05 0.12 -0.04 7.69 7.63 1uenA13 SER 59 H 0.03 -0.09 0.16 -0.55 8.46 8.01 1uenA13 SER 59 HA 0.01 0.02 0.29 -0.75 4.49 4.05 1uenA13 SER 59 HB2 -0.01 0.19 0.09 -0.04 3.95 4.18 1uenA13 SER 59 HB3 -0.00 -0.05 0.18 -0.04 3.93 4.02 1uenA13 SER 60 H -0.01 0.35 0.23 -0.55 8.46 8.48 1uenA13 SER 60 HA -0.01 0.18 0.09 -0.75 4.49 4.00 1uenA13 SER 60 HB2 -0.01 0.28 0.10 -0.04 3.95 4.27 1uenA13 SER 60 HB3 -0.01 -0.05 0.03 -0.04 3.93 3.85 1uenA13 SER 61 H -0.01 0.22 0.01 -0.55 8.46 8.13 1uenA13 SER 61 HA -0.01 0.16 0.65 -0.75 4.49 4.54 1uenA13 SER 61 HB2 -0.01 0.01 0.09 -0.04 3.95 4.00 1uenA13 SER 61 HB3 -0.01 0.02 0.07 -0.04 3.93 3.98 1uenA13 LYS 62 H -0.01 0.40 -0.85 -0.55 8.42 7.40 1uenA13 LYS 62 HA -0.01 -0.03 0.24 -0.75 4.32 3.76 1uenA13 LYS 62 HB2 -0.01 0.01 0.06 -0.04 1.87 1.88 1uenA13 LYS 62 HB3 -0.01 0.11 0.11 -0.04 1.79 1.97 1uenA13 LYS 62 HG2 -0.01 0.03 0.10 -0.04 1.46 1.53 1uenA13 LYS 62 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.39 1uenA13 LYS 62 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.65 1uenA13 LYS 62 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1uenA13 LYS 62 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 1uenA13 LYS 62 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 1uenA13 ARG 63 H -0.01 -0.07 -0.19 -0.55 8.46 7.63 1uenA13 ARG 63 HA -0.01 0.27 0.75 -0.75 4.34 4.59 1uenA13 ARG 63 HB2 -0.01 0.03 -0.29 -0.04 1.90 1.59 1uenA13 ARG 63 HB3 -0.00 -0.03 -0.07 -0.04 1.80 1.66 1uenA13 ARG 63 HG2 -0.00 0.06 0.08 -0.04 1.67 1.76 1uenA13 ARG 63 HG3 -0.00 -0.01 -0.01 -0.04 1.67 1.61 1uenA13 ARG 63 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.17 1uenA13 ARG 63 HD3 -0.00 0.02 -0.09 -0.04 3.22 3.11 1uenA13 ASN 64 H -0.01 -0.15 -0.05 -0.55 8.53 7.78 1uenA13 ASN 64 HA -0.01 -0.01 0.20 -0.75 4.76 4.18 1uenA13 ASN 64 HB2 -0.00 0.11 0.37 -0.04 2.88 3.31 1uenA13 ASN 64 HB3 -0.00 -0.02 0.10 -0.04 2.79 2.82 1uenA13 ASN 64 HD21 -0.00 0.51 0.16 -0.04 7.03 7.65 1uenA13 ASN 64 HD22 -0.00 -0.07 -0.04 -0.04 7.74 7.59 1uenA13 ARG 65 H -0.02 0.25 0.12 -0.55 8.46 8.26 1uenA13 ARG 65 HA -0.01 0.17 0.45 -0.75 4.34 4.20 1uenA13 ARG 65 HB2 -0.01 0.01 -0.08 -0.04 1.90 1.78 1uenA13 ARG 65 HB3 -0.02 -0.10 -0.04 -0.04 1.80 1.60 1uenA13 ARG 65 HG2 -0.01 -0.05 -0.12 -0.04 1.67 1.44 1uenA13 ARG 65 HG3 -0.01 0.13 0.08 -0.04 1.67 1.83 1uenA13 ARG 65 HD2 0.00 0.04 0.11 -0.04 3.22 3.33 1uenA13 ARG 65 HD3 -0.00 0.10 0.02 -0.04 3.22 3.30 1uenA13 ARG 66 H -0.03 0.45 0.22 -0.55 8.46 8.54 1uenA13 ARG 66 HA -0.12 0.08 0.11 -0.75 4.34 3.66 1uenA13 ARG 66 HB2 -0.18 0.00 0.03 -0.04 1.90 1.71 1uenA13 ARG 66 HB3 -0.47 -0.03 0.08 -0.04 1.80 1.34 1uenA13 ARG 66 HG2 -0.13 0.02 0.21 -0.04 1.67 1.72 1uenA13 ARG 66 HG3 -0.10 0.03 0.04 -0.04 1.67 1.60 1uenA13 ARG 66 HD2 -0.22 -0.01 0.02 -0.04 3.22 2.97 1uenA13 ARG 66 HD3 -0.15 -0.00 0.04 -0.04 3.22 3.08 1uenA13 HIS 67 H -0.25 0.08 0.06 -0.55 8.41 7.75 1uenA13 HIS 67 HA -0.05 -0.01 0.39 -0.75 4.63 4.21 1uenA13 HIS 67 HB2 -0.02 0.16 0.13 -0.04 3.26 3.50 1uenA13 HIS 67 HB3 -0.02 0.02 -0.03 -0.04 3.20 3.13 1uenA13 HIS 67 HD2 -0.04 0.02 0.06 -0.04 6.97 6.97 1uenA13 HIS 67 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.66 1uenA13 ILE 68 H 0.05 0.27 0.14 -0.55 8.25 8.16 1uenA13 ILE 68 HA 0.03 0.15 0.76 -0.75 4.18 4.36 1uenA13 ILE 68 HB -0.14 -0.04 0.07 -0.04 1.89 1.73 1uenA13 ILE 68 HG12 -0.01 0.09 -0.08 -0.04 1.49 1.45 1uenA13 ILE 68 HG13 -0.05 -0.14 -0.48 -0.04 1.21 0.50 1uenA13 ILE 68 HG23 -0.08 0.07 -0.11 -0.04 0.93 0.77 1uenA13 ILE 68 HD13 -0.10 -0.00 -0.06 -0.04 0.88 0.67 1uenA13 GLU 69 H 0.05 0.19 0.15 -0.55 8.60 8.44 1uenA13 GLU 69 HA 0.01 0.07 0.63 -0.75 4.29 4.24 1uenA13 GLU 69 HB2 0.03 0.03 0.11 -0.04 2.09 2.22 1uenA13 GLU 69 HB3 0.07 -0.06 0.23 -0.04 1.99 2.18 1uenA13 GLU 69 HG2 0.06 0.01 -0.03 -0.04 2.34 2.34 1uenA13 GLU 69 HG3 0.02 0.07 -0.26 -0.04 2.34 2.12 1uenA13 LYS 70 H -0.01 0.20 0.29 -0.55 8.42 8.35 1uenA13 LYS 70 HA 0.12 0.22 1.03 -0.75 4.32 4.93 1uenA13 LYS 70 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.91 1uenA13 LYS 70 HB3 0.08 0.06 0.04 -0.04 1.79 1.93 1uenA13 LYS 70 HG2 -0.06 0.02 -0.17 -0.04 1.46 1.21 1uenA13 LYS 70 HG3 -0.11 0.08 -0.11 -0.04 1.46 1.27 1uenA13 LYS 70 HD2 -0.08 -0.00 -0.02 -0.04 1.69 1.55 1uenA13 LYS 70 HD3 -0.22 0.01 -0.06 -0.04 1.68 1.36 1uenA13 LYS 70 HE2 -0.59 -0.02 -0.07 -0.04 2.99 2.27 1uenA13 LYS 70 HE3 -0.22 -0.01 -0.01 -0.04 2.99 2.70 1uenA13 LYS 71 H -0.19 0.70 0.43 -0.55 8.42 8.81 1uenA13 LYS 71 HA -0.21 0.12 0.84 -0.75 4.32 4.30 1uenA13 LYS 71 HB2 -1.15 0.01 -0.07 -0.04 1.87 0.62 1uenA13 LYS 71 HB3 -0.78 0.05 -0.07 -0.04 1.79 0.95 1uenA13 LYS 71 HG2 -0.13 -0.00 -0.24 -0.04 1.46 1.05 1uenA13 LYS 71 HG3 -0.09 0.03 -0.09 -0.04 1.46 1.27 1uenA13 LYS 71 HD2 -0.07 0.07 0.11 -0.04 1.69 1.75 1uenA13 LYS 71 HD3 -0.09 0.01 0.12 -0.04 1.68 1.69 1uenA13 LYS 71 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 1uenA13 LYS 71 HE3 0.06 0.03 -0.00 -0.04 2.99 3.03 1uenA13 ILE 72 H -0.22 0.28 0.26 -0.55 8.25 8.02 1uenA13 ILE 72 HA -0.34 0.26 0.99 -0.75 4.18 4.34 1uenA13 ILE 72 HB -0.25 -0.04 0.05 -0.04 1.89 1.61 1uenA13 ILE 72 HG12 -1.35 0.01 -0.04 -0.04 1.49 0.07 1uenA13 ILE 72 HG13 -0.91 0.13 -0.29 -0.04 1.21 0.10 1uenA13 ILE 72 HG23 -0.33 0.00 -0.08 -0.04 0.93 0.48 1uenA13 ILE 72 HD13 -0.16 -0.01 -0.11 -0.04 0.88 0.55 1uenA13 LEU 73 H -0.08 0.65 0.37 -0.55 8.37 8.76 1uenA13 LEU 73 HA -0.09 0.12 0.82 -0.75 4.35 4.44 1uenA13 LEU 73 HB2 0.31 -0.00 -0.22 -0.04 1.64 1.68 1uenA13 LEU 73 HB3 0.05 -0.06 -0.02 -0.04 1.64 1.58 1uenA13 LEU 73 HG -0.35 0.00 -0.05 -0.04 1.64 1.20 1uenA13 LEU 73 HD13 0.08 0.02 0.04 -0.04 0.93 1.02 1uenA13 LEU 73 HD23 0.12 0.04 -0.14 -0.04 0.89 0.87 1uenA13 THR 74 H -0.47 0.21 0.16 -0.55 8.28 7.64 1uenA13 THR 74 HA -0.22 0.19 0.83 -0.75 4.39 4.44 1uenA13 THR 74 HB -0.20 -0.00 0.11 -0.04 4.32 4.18 1uenA13 THR 74 HG23 -0.09 -0.01 -0.10 -0.04 1.22 0.98 1uenA13 PHE 75 H -0.05 0.60 0.17 -0.55 8.34 8.51 1uenA13 PHE 75 HA 0.08 0.08 0.86 -0.75 4.62 4.90 1uenA13 PHE 75 HB2 0.25 -0.01 0.09 -0.04 3.15 3.44 1uenA13 PHE 75 HB3 0.25 0.06 0.09 -0.04 3.06 3.42 1uenA13 PHE 75 HD2 0.05 0.01 -0.08 -0.04 7.28 7.22 1uenA13 PHE 75 HE2 -0.00 -0.01 -0.09 -0.04 7.38 7.23 1uenA13 PHE 75 HZ -0.02 0.29 -0.00 -0.04 7.32 7.55 1uenA13 GLN 76 H 0.09 0.09 0.02 -0.55 8.47 8.13 1uenA13 GLN 76 HA 0.11 0.14 0.75 -0.75 4.36 4.61 1uenA13 GLN 76 HB2 0.05 0.05 0.18 -0.04 2.15 2.39 1uenA13 GLN 76 HB3 0.04 -0.03 0.07 -0.04 2.02 2.06 1uenA13 GLN 76 HG2 0.06 -0.03 0.05 -0.04 2.40 2.43 1uenA13 GLN 76 HG3 0.07 0.01 -0.16 -0.04 2.39 2.26 1uenA13 GLN 76 HE21 0.01 0.00 0.00 -0.04 6.97 6.94 1uenA13 GLN 76 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 1uenA13 GLY 77 H 0.09 0.33 0.28 -0.55 8.43 8.58 1uenA13 GLY 77 HA2 0.09 0.05 0.35 -0.51 4.01 3.98 1uenA13 GLY 77 HA3 0.10 0.02 0.58 -0.51 4.01 4.20 1uenA13 SER 78 H 0.11 0.10 0.11 -0.55 8.46 8.23 1uenA13 SER 78 HA 0.21 0.15 0.27 -0.75 4.49 4.36 1uenA13 SER 78 HB2 0.12 0.01 0.14 -0.04 3.95 4.18 1uenA13 SER 78 HB3 0.10 -0.00 0.06 -0.04 3.93 4.05 1uenA13 LYS 79 H 0.23 0.17 -0.62 -0.55 8.42 7.64 1uenA13 LYS 79 HA 0.03 -0.07 0.27 -0.75 4.32 3.80 1uenA13 LYS 79 HB2 0.22 0.12 0.01 -0.04 1.87 2.18 1uenA13 LYS 79 HB3 -0.09 0.06 0.04 -0.04 1.79 1.77 1uenA13 LYS 79 HG2 -0.03 0.04 0.07 -0.04 1.46 1.50 1uenA13 LYS 79 HG3 0.02 -0.07 0.07 -0.04 1.46 1.44 1uenA13 LYS 79 HD2 0.09 -0.15 -0.02 -0.04 1.69 1.57 1uenA13 LYS 79 HD3 0.13 0.22 0.03 -0.04 1.68 2.02 1uenA13 LYS 79 HE2 0.06 -0.04 0.02 -0.04 2.99 2.98 1uenA13 LYS 79 HE3 0.04 0.02 0.02 -0.04 2.99 3.04 1uenA13 THR 80 H -0.24 0.07 0.18 -0.55 8.28 7.74 1uenA13 THR 80 HA -1.33 0.22 0.75 -0.75 4.39 3.27 1uenA13 THR 80 HB -0.51 0.28 0.26 -0.04 4.32 4.31 1uenA13 THR 80 HG23 -0.09 0.01 -0.05 -0.04 1.22 1.05 1uenA13 HIS 81 H -0.75 0.21 0.01 -0.55 8.41 7.34 1uenA13 HIS 81 HA -1.54 0.23 0.63 -0.75 4.63 3.19 1uenA13 HIS 81 HB2 -1.07 0.08 0.13 -0.04 3.26 2.36 1uenA13 HIS 81 HB3 -0.78 0.02 0.01 -0.04 3.20 2.41 1uenA13 HIS 81 HD2 -0.42 -0.18 0.09 -0.04 6.97 6.42 1uenA13 HIS 81 HE1 -0.13 -0.00 -0.06 -0.04 7.75 7.52 1uenA13 GLY 82 H -0.47 0.62 0.29 -0.55 8.43 8.33 1uenA13 GLY 82 HA2 -0.98 0.06 0.66 -0.51 4.01 3.24 1uenA13 GLY 82 HA3 -1.29 0.07 0.18 -0.51 4.01 2.45 1uenA13 MET 83 H -0.42 0.14 0.16 -0.55 8.47 7.80 1uenA13 MET 83 HA -0.21 0.20 0.90 -0.75 4.52 4.66 1uenA13 MET 83 HB2 -0.05 -0.01 0.05 -0.04 2.15 2.09 1uenA13 MET 83 HB3 -0.09 0.03 0.02 -0.04 2.03 1.95 1uenA13 MET 83 HG2 -0.21 0.01 -0.04 -0.04 2.63 2.35 1uenA13 MET 83 HG3 -0.21 -0.02 0.03 -0.04 2.56 2.31 1uenA13 MET 83 HE3 -0.07 0.01 -0.10 -0.04 2.10 1.90 1uenA13 LEU 84 H -0.15 0.64 0.14 -0.55 8.37 8.45 1uenA13 LEU 84 HA -0.11 0.22 0.73 -0.75 4.35 4.43 1uenA13 LEU 84 HB2 -0.27 -0.06 -0.12 -0.04 1.64 1.14 1uenA13 LEU 84 HB3 -0.20 -0.04 -0.02 -0.04 1.64 1.35 1uenA13 LEU 84 HG -0.18 -0.02 -0.21 -0.04 1.64 1.19 1uenA13 LEU 84 HD13 -1.08 0.02 -0.15 -0.04 0.93 -0.32 1uenA13 LEU 84 HD23 -0.15 0.01 -0.31 -0.04 0.89 0.40 1uenA13 PRO 85 HA -0.03 0.18 0.92 -0.51 4.44 5.00 1uenA13 PRO 85 HB2 0.01 0.02 0.02 -0.04 2.28 2.30 1uenA13 PRO 85 HB3 0.00 -0.03 0.05 -0.04 2.02 2.00 1uenA13 PRO 85 HG2 0.03 0.05 -0.03 -0.04 2.03 2.04 1uenA13 PRO 85 HG3 0.04 0.02 0.00 -0.04 2.03 2.05 1uenA13 PRO 85 HD2 0.02 0.13 0.18 -0.04 3.68 3.98 1uenA13 PRO 85 HD3 0.03 0.14 -0.32 -0.04 3.65 3.46 1uenA13 GLY 86 H 0.01 0.17 0.22 -0.55 8.43 8.28 1uenA13 GLY 86 HA2 0.04 -0.01 0.35 -0.51 4.01 3.87 1uenA13 GLY 86 HA3 0.06 0.07 0.52 -0.51 4.01 4.15 1uenA13 LEU 87 H -0.00 0.34 -0.10 -0.55 8.37 8.07 1uenA13 LEU 87 HA -0.01 0.10 0.44 -0.75 4.35 4.13 1uenA13 LEU 87 HB2 -0.06 -0.08 -0.36 -0.04 1.64 1.11 1uenA13 LEU 87 HB3 -0.17 0.09 -0.14 -0.04 1.64 1.38 1uenA13 LEU 87 HG -0.13 -0.04 -0.29 -0.04 1.64 1.14 1uenA13 LEU 87 HD13 -1.12 0.01 -0.19 -0.04 0.93 -0.41 1uenA13 LEU 87 HD23 -0.14 -0.00 -0.61 -0.04 0.89 0.10 1uenA13 GLU 88 H 0.29 0.14 0.07 -0.55 8.60 8.56 1uenA13 GLU 88 HA 0.14 0.15 0.68 -0.75 4.29 4.50 1uenA13 GLU 88 HB2 0.23 -0.01 -0.03 -0.04 2.09 2.24 1uenA13 GLU 88 HB3 0.35 -0.05 0.08 -0.04 1.99 2.33 1uenA13 GLU 88 HG2 0.10 -0.05 -0.05 -0.04 2.34 2.29 1uenA13 GLU 88 HG3 0.14 0.25 -0.13 -0.04 2.34 2.56 1uenA13 PRO 89 HA 0.15 0.09 0.48 -0.51 4.44 4.65 1uenA13 PRO 89 HB2 0.14 0.27 -0.44 -0.04 2.28 2.22 1uenA13 PRO 89 HB3 0.11 -0.20 -0.03 -0.04 2.02 1.85 1uenA13 PRO 89 HG2 0.09 0.15 0.04 -0.04 2.03 2.28 1uenA13 PRO 89 HG3 0.08 -0.09 -0.00 -0.04 2.03 1.98 1uenA13 PRO 89 HD2 0.11 0.12 0.15 -0.04 3.68 4.02 1uenA13 PRO 89 HD3 0.10 0.17 0.15 -0.04 3.65 4.03 1uenA13 PHE 90 H 0.23 -0.04 -0.32 -0.55 8.34 7.66 1uenA13 PHE 90 HA 0.07 0.25 0.22 -0.75 4.62 4.40 1uenA13 PHE 90 HB2 0.04 -0.01 -0.05 -0.04 3.15 3.09 1uenA13 PHE 90 HB3 0.04 0.10 0.11 -0.04 3.06 3.27 1uenA13 PHE 90 HD2 0.03 0.12 0.09 -0.04 7.28 7.49 1uenA13 PHE 90 HE2 0.02 -0.02 0.06 -0.04 7.38 7.40 1uenA13 PHE 90 HZ 0.02 -0.04 0.03 -0.04 7.32 7.28 1uenA13 SER 91 H 0.09 0.05 -0.10 -0.55 8.46 7.95 1uenA13 SER 91 HA -0.10 0.15 0.80 -0.75 4.49 4.59 1uenA13 SER 91 HB2 0.17 0.08 -0.13 -0.04 3.95 4.03 1uenA13 SER 91 HB3 -0.13 0.03 0.07 -0.04 3.93 3.85 1uenA13 HIS 92 H -0.06 0.26 0.27 -0.55 8.41 8.34 1uenA13 HIS 92 HA -0.09 0.21 1.06 -0.75 4.63 5.06 1uenA13 HIS 92 HB2 -0.11 -0.04 0.09 -0.04 3.26 3.16 1uenA13 HIS 92 HB3 -0.13 0.12 0.06 -0.04 3.20 3.21 1uenA13 HIS 92 HD2 -0.04 -0.03 -0.07 -0.04 6.97 6.79 1uenA13 HIS 92 HE1 -0.03 -0.04 -0.06 -0.04 7.75 7.58 1uenA13 TYR 93 H -0.78 0.61 0.44 -0.55 8.29 8.01 1uenA13 TYR 93 HA -0.38 0.10 0.95 -0.75 4.56 4.48 1uenA13 TYR 93 HB2 -1.54 -0.00 -0.13 -0.04 3.06 1.35 1uenA13 TYR 93 HB3 -1.15 0.03 -0.12 -0.04 2.98 1.70 1uenA13 TYR 93 HD2 -0.16 0.06 -0.35 -0.04 7.15 6.66 1uenA13 TYR 93 HE2 0.07 0.10 -0.07 -0.04 6.85 6.91 1uenA13 THR 94 H -0.37 0.64 0.38 -0.55 8.28 8.38 1uenA13 THR 94 HA -0.36 0.30 1.04 -0.75 4.39 4.62 1uenA13 THR 94 HB -1.65 -0.03 0.06 -0.04 4.32 2.65 1uenA13 THR 94 HG23 -0.61 0.01 -0.03 -0.04 1.22 0.55 1uenA13 LEU 95 H -0.20 0.66 0.38 -0.55 8.37 8.66 1uenA13 LEU 95 HA -0.07 0.13 0.66 -0.75 4.35 4.31 1uenA13 LEU 95 HB2 0.09 0.07 0.04 -0.04 1.64 1.79 1uenA13 LEU 95 HB3 0.13 0.02 0.04 -0.04 1.64 1.79 1uenA13 LEU 95 HG 0.16 -0.02 -0.24 -0.04 1.64 1.50 1uenA13 LEU 95 HD13 0.19 -0.02 -0.26 -0.04 0.93 0.79 1uenA13 LEU 95 HD23 0.03 -0.00 -0.31 -0.04 0.89 0.58 1uenA13 ASN 96 H 0.07 0.83 0.36 -0.55 8.53 9.24 1uenA13 ASN 96 HA 0.00 0.14 0.58 -0.75 4.76 4.73 1uenA13 ASN 96 HB2 0.03 0.10 -0.11 -0.04 2.88 2.86 1uenA13 ASN 96 HB3 0.01 0.04 -0.08 -0.04 2.79 2.72 1uenA13 ASN 96 HD21 0.11 0.01 -0.15 -0.04 7.03 6.96 1uenA13 ASN 96 HD22 0.15 -0.03 -0.06 -0.04 7.74 7.76 1uenA13 VAL 97 H -0.03 0.21 0.18 -0.55 8.24 8.05 1uenA13 VAL 97 HA -0.14 0.23 0.77 -0.75 4.13 4.24 1uenA13 VAL 97 HB -0.22 0.01 0.05 -0.04 2.12 1.92 1uenA13 VAL 97 HG13 -1.07 0.01 -0.09 -0.04 0.97 -0.22 1uenA13 VAL 97 HG23 -0.20 0.01 -0.10 -0.04 0.95 0.62 1uenA13 ARG 98 H -0.04 0.63 0.40 -0.55 8.46 8.90 1uenA13 ARG 98 HA 0.01 0.14 0.71 -0.75 4.34 4.45 1uenA13 ARG 98 HB2 0.05 -0.03 -0.23 -0.04 1.90 1.65 1uenA13 ARG 98 HB3 0.06 -0.05 0.03 -0.04 1.80 1.80 1uenA13 ARG 98 HG2 0.01 -0.00 -0.01 -0.04 1.67 1.63 1uenA13 ARG 98 HG3 0.00 0.06 -0.23 -0.04 1.67 1.46 1uenA13 ARG 98 HD2 -0.05 -0.06 -0.07 -0.04 3.22 3.00 1uenA13 ARG 98 HD3 0.01 -0.08 -0.04 -0.04 3.22 3.07 1uenA13 VAL 99 H 0.01 0.23 0.19 -0.55 8.24 8.12 1uenA13 VAL 99 HA -0.22 0.14 0.93 -0.75 4.13 4.22 1uenA13 VAL 99 HB -0.23 0.00 0.12 -0.04 2.12 1.97 1uenA13 VAL 99 HG13 0.07 0.02 0.05 -0.04 0.97 1.07 1uenA13 VAL 99 HG23 -0.04 -0.02 -0.04 -0.04 0.95 0.81 1uenA13 VAL 100 H -0.18 0.56 0.41 -0.55 8.24 8.48 1uenA13 VAL 100 HA -0.03 0.18 0.76 -0.75 4.13 4.29 1uenA13 VAL 100 HB -0.03 0.01 -0.06 -0.04 2.12 2.00 1uenA13 VAL 100 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 1uenA13 VAL 100 HG23 0.01 0.02 -0.31 -0.04 0.95 0.63 1uenA13 ASN 101 H -0.02 0.35 0.24 -0.55 8.53 8.55 1uenA13 ASN 101 HA -0.00 0.08 0.93 -0.75 4.76 5.02 1uenA13 ASN 101 HB2 0.01 -0.08 0.02 -0.04 2.88 2.80 1uenA13 ASN 101 HB3 -0.02 -0.02 -0.20 -0.04 2.79 2.51 1uenA13 ASN 101 HD21 -0.01 0.31 -0.14 -0.04 7.03 7.15 1uenA13 ASN 101 HD22 -0.01 0.32 0.11 -0.04 7.74 8.12 1uenA13 GLY 102 H 0.03 0.21 0.21 -0.55 8.43 8.33 1uenA13 GLY 102 HA2 0.01 0.10 0.39 -0.51 4.01 4.00 1uenA13 GLY 102 HA3 0.03 0.01 0.39 -0.51 4.01 3.93 1uenA13 LYS 103 H 0.01 -0.01 -0.68 -0.55 8.42 7.18 1uenA13 LYS 103 HA 0.01 0.14 0.80 -0.75 4.32 4.51 1uenA13 LYS 103 HB2 0.01 0.02 -0.24 -0.04 1.87 1.62 1uenA13 LYS 103 HB3 0.00 0.06 -0.19 -0.04 1.79 1.63 1uenA13 LYS 103 HG2 0.01 -0.12 -0.27 -0.04 1.46 1.04 1uenA13 LYS 103 HG3 0.01 0.02 -0.22 -0.04 1.46 1.23 1uenA13 LYS 103 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 1uenA13 LYS 103 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1uenA13 LYS 103 HE2 0.01 -0.06 -0.07 -0.04 2.99 2.83 1uenA13 LYS 103 HE3 0.01 0.02 -0.05 -0.04 2.99 2.92 1uenA13 GLY 104 H 0.00 0.16 0.14 -0.55 8.43 8.18 1uenA13 GLY 104 HA2 0.01 0.07 0.45 -0.51 4.01 4.03 1uenA13 GLY 104 HA3 0.00 0.09 0.29 -0.51 4.01 3.89 1uenA13 GLU 105 H 0.00 0.11 0.16 -0.55 8.60 8.33 1uenA13 GLU 105 HA -0.00 0.19 0.70 -0.75 4.29 4.42 1uenA13 GLU 105 HB2 -0.00 -0.02 0.07 -0.04 2.09 2.10 1uenA13 GLU 105 HB3 0.01 0.10 0.09 -0.04 1.99 2.14 1uenA13 GLU 105 HG2 0.03 0.02 -0.02 -0.04 2.34 2.33 1uenA13 GLU 105 HG3 0.02 -0.07 0.04 -0.04 2.34 2.29 1uenA13 GLY 106 H -0.01 0.27 0.18 -0.55 8.43 8.34 1uenA13 GLY 106 HA2 -0.00 0.19 0.61 -0.51 4.01 4.30 1uenA13 GLY 106 HA3 -0.00 0.04 0.27 -0.51 4.01 3.81 1uenA13 PRO 107 HA -0.00 0.02 0.62 -0.51 4.44 4.58 1uenA13 PRO 107 HB2 0.01 0.12 -0.06 -0.04 2.28 2.32 1uenA13 PRO 107 HB3 0.01 0.01 0.06 -0.04 2.02 2.05 1uenA13 PRO 107 HG2 0.02 -0.12 -0.28 -0.04 2.03 1.60 1uenA13 PRO 107 HG3 0.01 0.13 -0.10 -0.04 2.03 2.03 1uenA13 PRO 107 HD2 0.01 0.14 -0.10 -0.04 3.68 3.69 1uenA13 PRO 107 HD3 0.01 0.19 -0.07 -0.04 3.65 3.74 1uenA13 ALA 108 H 0.00 0.05 0.15 -0.55 8.40 8.05 1uenA13 ALA 108 HA 0.01 0.11 0.73 -0.75 4.34 4.43 1uenA13 ALA 108 HB3 0.00 -0.02 0.06 -0.04 1.41 1.41 1uenA13 SER 109 H 0.01 0.58 0.31 -0.55 8.46 8.82 1uenA13 SER 109 HA 0.03 0.06 0.51 -0.75 4.49 4.34 1uenA13 SER 109 HB2 0.04 0.06 0.20 -0.04 3.95 4.20 1uenA13 SER 109 HB3 0.00 -0.05 0.19 -0.04 3.93 4.04 1uenA13 PRO 110 HA 0.04 0.06 0.72 -0.51 4.44 4.75 1uenA13 PRO 110 HB2 0.03 0.18 0.09 -0.04 2.28 2.55 1uenA13 PRO 110 HB3 0.03 -0.02 0.16 -0.04 2.02 2.15 1uenA13 PRO 110 HG2 0.04 0.04 0.02 -0.04 2.03 2.09 1uenA13 PRO 110 HG3 0.04 -0.02 0.10 -0.04 2.03 2.10 1uenA13 PRO 110 HD2 0.04 0.09 0.25 -0.04 3.68 4.02 1uenA13 PRO 110 HD3 0.04 0.10 0.17 -0.04 3.65 3.92 1uenA13 ASP 111 H 0.04 0.05 0.14 -0.55 8.40 8.08 1uenA13 ASP 111 HA -0.02 0.24 0.87 -0.75 4.63 4.96 1uenA13 ASP 111 HB2 -0.14 0.04 0.07 -0.04 2.71 2.64 1uenA13 ASP 111 HB3 0.00 -0.02 0.04 -0.04 2.70 2.68 1uenA13 ARG 112 H -0.05 0.70 0.43 -0.55 8.46 8.99 1uenA13 ARG 112 HA 0.02 0.13 0.69 -0.75 4.34 4.42 1uenA13 ARG 112 HB2 0.05 -0.01 -0.04 -0.04 1.90 1.85 1uenA13 ARG 112 HB3 0.06 0.01 -0.01 -0.04 1.80 1.82 1uenA13 ARG 112 HG2 0.04 0.07 -0.45 -0.04 1.67 1.28 1uenA13 ARG 112 HG3 0.05 -0.04 -0.20 -0.04 1.67 1.44 1uenA13 ARG 112 HD2 0.05 -0.01 0.01 -0.04 3.22 3.22 1uenA13 ARG 112 HD3 0.04 -0.05 0.14 -0.04 3.22 3.31 1uenA13 VAL 113 H 0.05 0.23 0.20 -0.55 8.24 8.16 1uenA13 VAL 113 HA -0.16 0.28 1.12 -0.75 4.13 4.62 1uenA13 VAL 113 HB -0.29 0.10 0.15 -0.04 2.12 2.04 1uenA13 VAL 113 HG13 -0.00 -0.00 -0.23 -0.04 0.97 0.69 1uenA13 VAL 113 HG23 0.16 -0.01 -0.05 -0.04 0.95 1.01 1uenA13 PHE 114 H -0.42 0.66 0.38 -0.55 8.34 8.40 1uenA13 PHE 114 HA -0.01 0.12 0.62 -0.75 4.62 4.60 1uenA13 PHE 114 HB2 -0.02 -0.02 0.06 -0.04 3.15 3.13 1uenA13 PHE 114 HB3 -0.04 0.09 -0.17 -0.04 3.06 2.89 1uenA13 PHE 114 HD2 -0.07 0.02 -0.39 -0.04 7.28 6.80 1uenA13 PHE 114 HE2 -0.23 0.02 -0.30 -0.04 7.38 6.82 1uenA13 PHE 114 HZ -0.38 0.01 -0.24 -0.04 7.32 6.67 1uenA13 ASN 115 H 0.25 0.25 0.22 -0.55 8.53 8.71 1uenA13 ASN 115 HA 0.13 0.32 0.96 -0.75 4.76 5.41 1uenA13 ASN 115 HB2 0.09 0.09 -0.00 -0.04 2.88 3.02 1uenA13 ASN 115 HB3 0.22 -0.01 -0.09 -0.04 2.79 2.87 1uenA13 ASN 115 HD21 0.15 -0.02 -0.06 -0.04 7.03 7.07 1uenA13 ASN 115 HD22 0.10 0.01 0.04 -0.04 7.74 7.86 1uenA13 THR 116 H 0.13 0.44 0.27 -0.55 8.28 8.57 1uenA13 THR 116 HA 0.15 0.20 0.83 -0.75 4.39 4.81 1uenA13 THR 116 HB 0.15 0.02 0.14 -0.04 4.32 4.59 1uenA13 THR 116 HG23 0.20 0.02 -0.20 -0.04 1.22 1.21 1uenA13 PRO 117 HA 0.13 0.14 -0.02 -0.51 4.44 4.19 1uenA13 PRO 117 HB2 0.07 -0.02 0.06 -0.04 2.28 2.35 1uenA13 PRO 117 HB3 0.07 0.12 0.05 -0.04 2.02 2.22 1uenA13 PRO 117 HG2 0.08 -0.20 0.11 -0.04 2.03 1.97 1uenA13 PRO 117 HG3 0.06 0.11 -0.11 -0.04 2.03 2.04 1uenA13 PRO 117 HD2 0.10 0.17 0.15 -0.04 3.68 4.06 1uenA13 PRO 117 HD3 0.09 0.24 0.16 -0.04 3.65 4.10 1uenA13 GLU 118 H 0.12 -0.03 0.15 -0.55 8.60 8.29 1uenA13 GLU 118 HA 0.24 0.18 0.28 -0.75 4.29 4.24 1uenA13 GLU 118 HB2 -0.01 0.19 0.12 -0.04 2.09 2.35 1uenA13 GLU 118 HB3 -0.02 -0.15 0.05 -0.04 1.99 1.83 1uenA13 GLU 118 HG2 -0.18 0.01 -0.15 -0.04 2.34 1.97 1uenA13 GLU 118 HG3 -0.66 0.07 0.11 -0.04 2.34 1.82 1uenA13 GLY 119 H 0.05 0.03 0.20 -0.55 8.43 8.16 1uenA13 GLY 119 HA2 0.04 -0.06 0.38 -0.51 4.01 3.86 1uenA13 GLY 119 HA3 0.06 0.17 0.52 -0.51 4.01 4.25 1uenA13 SER 120 H 0.01 0.03 0.09 -0.55 8.46 8.04 1uenA13 SER 120 HA -0.01 0.14 0.44 -0.75 4.49 4.31 1uenA13 SER 120 HB2 -0.02 -0.10 0.07 -0.04 3.95 3.87 1uenA13 SER 120 HB3 -0.01 0.12 -0.02 -0.04 3.93 3.98 1uenA13 GLY 121 H 0.01 -0.17 -0.37 -0.55 8.43 7.35 1uenA13 GLY 121 HA2 0.01 -0.07 0.26 -0.51 4.01 3.70 1uenA13 GLY 121 HA3 0.01 0.17 0.55 -0.51 4.01 4.23 1uenA13 PRO 122 HA 0.00 0.01 0.48 -0.51 4.44 4.42 1uenA13 PRO 122 HB2 0.00 0.14 -0.00 -0.04 2.28 2.38 1uenA13 PRO 122 HB3 0.00 -0.00 0.11 -0.04 2.02 2.09 1uenA13 PRO 122 HG2 0.00 0.06 0.04 -0.04 2.03 2.09 1uenA13 PRO 122 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1uenA13 PRO 122 HD2 0.01 0.12 0.24 -0.04 3.68 4.01 1uenA13 PRO 122 HD3 0.01 0.07 0.14 -0.04 3.65 3.83 1uenA13 SER 123 H 0.00 0.15 0.08 -0.55 8.46 8.14 1uenA13 SER 123 HA -0.00 0.21 0.43 -0.75 4.49 4.37 1uenA13 SER 123 HB2 -0.00 0.16 -0.17 -0.04 3.95 3.90 1uenA13 SER 123 HB3 -0.00 -0.09 0.08 -0.04 3.93 3.88 1uenA13 SER 124 H -0.00 0.14 0.11 -0.55 8.46 8.17 1uenA13 SER 124 HA -0.00 0.10 0.31 -0.75 4.49 4.14 1uenA13 SER 124 HB2 -0.00 0.02 0.14 -0.04 3.95 4.07 1uenA13 SER 124 HB3 -0.00 -0.06 0.09 -0.04 3.93 3.92 1uenA13 GLY 125 H -0.00 -0.01 -0.22 -0.55 8.43 7.66 1uenA13 GLY 125 HA2 0.00 0.14 0.15 -0.51 4.01 3.79 1uenA13 GLY 125 HA3 -0.00 0.11 0.23 -0.51 4.01 3.83