============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 12 1.040 -9.975 5.212 0.934 -99.200 -91.000 TRP6 12 1.020 -8.965 5.859 2.966 -99.200 -91.000 TYR 17 0.840 -7.819 5.381 -4.083 -99.200 -91.000 TYR 20 0.840 -12.074 -1.793 -10.358 -99.200 -91.000 TYR 22 0.840 -5.671 -11.033 -3.981 -99.200 -91.000 HIS 47 0.900 -8.781 0.973 -6.635 -99.200 -91.000 PHE 53 1.000 -7.440 -3.782 3.497 -99.200 -91.000 TYR 54 0.840 -10.118 -9.680 8.595 -99.200 -91.000 PHE 57 1.000 -3.426 -6.330 1.983 -99.200 -91.000 PHE 64 1.000 -2.142 -2.185 4.596 -99.200 -91.000 TRP 70 1.040 8.062 -2.885 8.855 -99.200 -91.000 TRP6 70 1.020 7.410 -5.151 8.900 -99.200 -91.000 PHE 82 1.000 5.343 -2.463 -3.635 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujsA12 GLY 1 HA2 -0.01 -0.02 0.13 -0.51 4.01 3.60 1ujsA12 GLY 1 HA3 -0.01 -0.11 0.16 -0.51 4.01 3.54 1ujsA12 SER 2 H -0.01 0.01 0.09 -0.55 8.46 8.01 1ujsA12 SER 2 HA -0.01 0.21 0.61 -0.75 4.49 4.55 1ujsA12 SER 2 HB2 -0.02 -0.10 0.18 -0.04 3.95 3.98 1ujsA12 SER 2 HB3 -0.01 0.09 0.02 -0.04 3.93 3.98 1ujsA12 SER 3 H -0.01 -0.00 0.07 -0.55 8.46 7.97 1ujsA12 SER 3 HA -0.01 -0.04 0.29 -0.75 4.49 3.97 1ujsA12 SER 3 HB2 -0.01 -0.02 -0.20 -0.04 3.95 3.68 1ujsA12 SER 3 HB3 -0.01 0.18 0.01 -0.04 3.93 4.07 1ujsA12 GLY 4 H -0.01 0.02 -0.34 -0.55 8.43 7.55 1ujsA12 GLY 4 HA2 -0.01 -0.02 0.39 -0.51 4.01 3.86 1ujsA12 GLY 4 HA3 -0.01 0.19 0.24 -0.51 4.01 3.92 1ujsA12 SER 5 H -0.01 0.13 0.07 -0.55 8.46 8.11 1ujsA12 SER 5 HA -0.01 -0.09 0.34 -0.75 4.49 3.97 1ujsA12 SER 5 HB2 -0.01 -0.01 0.11 -0.04 3.95 4.00 1ujsA12 SER 5 HB3 -0.01 0.03 0.13 -0.04 3.93 4.05 1ujsA12 SER 6 H -0.01 -0.05 0.21 -0.55 8.46 8.06 1ujsA12 SER 6 HA -0.01 0.23 0.95 -0.75 4.49 4.90 1ujsA12 SER 6 HB2 -0.01 0.09 0.08 -0.04 3.95 4.06 1ujsA12 SER 6 HB3 -0.02 -0.11 0.23 -0.04 3.93 4.00 1ujsA12 GLY 7 H -0.02 0.10 0.21 -0.55 8.43 8.17 1ujsA12 GLY 7 HA2 -0.01 0.01 0.30 -0.51 4.01 3.80 1ujsA12 GLY 7 HA3 -0.02 0.20 0.55 -0.51 4.01 4.23 1ujsA12 ASN 8 H -0.02 0.19 0.13 -0.55 8.53 8.29 1ujsA12 ASN 8 HA -0.03 0.17 0.97 -0.75 4.76 5.11 1ujsA12 ASN 8 HB2 -0.02 0.01 0.04 -0.04 2.88 2.87 1ujsA12 ASN 8 HB3 -0.02 0.00 0.18 -0.04 2.79 2.91 1ujsA12 ASN 8 HD21 -0.02 0.02 0.02 -0.04 7.03 7.01 1ujsA12 ASN 8 HD22 -0.02 -0.04 -0.02 -0.04 7.74 7.62 1ujsA12 ALA 9 H -0.04 0.30 0.13 -0.55 8.40 8.25 1ujsA12 ALA 9 HA -0.03 -0.02 0.46 -0.75 4.34 3.99 1ujsA12 ALA 9 HB3 -0.03 0.05 -0.10 -0.04 1.41 1.30 1ujsA12 VAL 10 H -0.01 0.18 0.12 -0.55 8.24 7.98 1ujsA12 VAL 10 HA -0.13 -0.06 0.40 -0.75 4.13 3.58 1ujsA12 VAL 10 HB -0.05 -0.07 0.11 -0.04 2.12 2.06 1ujsA12 VAL 10 HG13 0.09 0.04 0.12 -0.04 0.97 1.18 1ujsA12 VAL 10 HG23 0.18 0.10 0.04 -0.04 0.95 1.23 1ujsA12 ASN 11 H -0.31 0.05 0.18 -0.55 8.53 7.90 1ujsA12 ASN 11 HA -0.11 0.26 0.69 -0.75 4.76 4.84 1ujsA12 ASN 11 HB2 -0.29 -0.08 0.17 -0.04 2.88 2.63 1ujsA12 ASN 11 HB3 -0.16 0.03 0.25 -0.04 2.79 2.88 1ujsA12 ASN 11 HD21 -0.08 0.07 0.08 -0.04 7.03 7.06 1ujsA12 ASN 11 HD22 -0.08 -0.04 0.05 -0.04 7.74 7.63 1ujsA12 TRP 12 H -0.03 0.06 -0.86 -0.55 7.97 6.60 1ujsA12 TRP 12 HA -0.05 0.06 0.44 -0.75 4.62 4.31 1ujsA12 TRP 12 HB2 -0.16 0.10 0.04 -0.04 3.23 3.17 1ujsA12 TRP 12 HB3 -0.12 -0.19 0.14 -0.04 3.23 3.02 1ujsA12 TRP 12 HD1 0.10 0.07 0.04 -0.04 7.22 7.39 1ujsA12 TRP 12 HE1 -0.04 0.04 0.07 -0.04 10.20 10.23 1ujsA12 TRP 12 HE3 -0.01 -0.02 0.08 -0.04 7.59 7.59 1ujsA12 TRP 12 HZ2 -0.07 -0.02 -0.01 -0.04 7.44 7.29 1ujsA12 TRP 12 HZ3 -0.00 0.03 0.01 -0.04 7.13 7.12 1ujsA12 TRP 12 HH2 -0.01 0.03 -0.02 -0.04 7.19 7.14 1ujsA12 GLY 13 H 0.31 -0.05 0.14 -0.55 8.43 8.28 1ujsA12 GLY 13 HA2 0.04 0.28 0.81 -0.51 4.01 4.63 1ujsA12 GLY 13 HA3 0.08 0.02 0.28 -0.51 4.01 3.88 1ujsA12 MET 14 H 0.03 0.05 0.16 -0.55 8.47 8.16 1ujsA12 MET 14 HA -0.03 0.07 0.35 -0.75 4.52 4.16 1ujsA12 MET 14 HB2 -0.04 0.05 0.07 -0.04 2.15 2.19 1ujsA12 MET 14 HB3 -0.05 -0.01 0.16 -0.04 2.03 2.08 1ujsA12 MET 14 HG2 -0.09 0.11 -0.25 -0.04 2.63 2.36 1ujsA12 MET 14 HG3 -0.05 0.03 -0.03 -0.04 2.56 2.47 1ujsA12 MET 14 HE3 -0.40 0.03 0.07 -0.04 2.10 1.75 1ujsA12 ARG 15 H -0.27 -0.00 -0.47 -0.55 8.46 7.17 1ujsA12 ARG 15 HA -0.16 0.20 0.51 -0.75 4.34 4.14 1ujsA12 ARG 15 HB2 -0.34 -0.11 -0.23 -0.04 1.90 1.18 1ujsA12 ARG 15 HB3 -0.34 -0.00 -0.14 -0.04 1.80 1.27 1ujsA12 ARG 15 HG2 -0.03 0.24 -0.15 -0.04 1.67 1.69 1ujsA12 ARG 15 HG3 0.07 -0.06 -0.10 -0.04 1.67 1.55 1ujsA12 ARG 15 HD2 -0.03 -0.09 0.05 -0.04 3.22 3.11 1ujsA12 ARG 15 HD3 -0.04 0.13 0.16 -0.04 3.22 3.42 1ujsA12 GLU 16 H -0.18 0.20 -0.00 -0.55 8.60 8.07 1ujsA12 GLU 16 HA -0.18 0.19 0.72 -0.75 4.29 4.27 1ujsA12 GLU 16 HB2 -0.06 0.05 -0.03 -0.04 2.09 2.01 1ujsA12 GLU 16 HB3 -0.03 -0.01 0.17 -0.04 1.99 2.08 1ujsA12 GLU 16 HG2 -0.01 -0.05 -0.25 -0.04 2.34 1.99 1ujsA12 GLU 16 HG3 -0.03 0.07 -0.11 -0.04 2.34 2.23 1ujsA12 TYR 17 H -0.40 0.22 -0.12 -0.55 8.29 7.44 1ujsA12 TYR 17 HA 0.02 0.16 0.58 -0.75 4.56 4.57 1ujsA12 TYR 17 HB2 -0.29 0.02 0.04 -0.04 3.06 2.78 1ujsA12 TYR 17 HB3 -1.89 0.04 -0.09 -0.04 2.98 1.00 1ujsA12 TYR 17 HD2 -0.05 0.06 -0.13 -0.04 7.15 7.00 1ujsA12 TYR 17 HE2 -0.38 -0.01 -0.10 -0.04 6.85 6.33 1ujsA12 LYS 18 H 0.30 0.28 0.21 -0.55 8.42 8.65 1ujsA12 LYS 18 HA -0.03 -0.01 0.38 -0.75 4.32 3.90 1ujsA12 LYS 18 HB2 -0.01 0.04 0.11 -0.04 1.87 1.97 1ujsA12 LYS 18 HB3 -0.12 -0.02 0.04 -0.04 1.79 1.66 1ujsA12 LYS 18 HG2 -1.09 0.06 -0.28 -0.04 1.46 0.11 1ujsA12 LYS 18 HG3 -0.26 -0.10 0.10 -0.04 1.46 1.16 1ujsA12 LYS 18 HD2 -0.07 0.00 0.03 -0.04 1.69 1.61 1ujsA12 LYS 18 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.58 1ujsA12 LYS 18 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1ujsA12 LYS 18 HE3 -0.27 0.06 -0.01 -0.04 2.99 2.73 1ujsA12 ILE 19 H -0.13 0.09 0.21 -0.55 8.25 7.87 1ujsA12 ILE 19 HA 0.04 0.26 0.59 -0.75 4.18 4.31 1ujsA12 ILE 19 HB -0.06 0.01 0.23 -0.04 1.89 2.03 1ujsA12 ILE 19 HG12 -0.02 -0.06 0.12 -0.04 1.49 1.49 1ujsA12 ILE 19 HG13 -0.01 -0.06 0.02 -0.04 1.21 1.11 1ujsA12 ILE 19 HG23 0.03 -0.00 -0.08 -0.04 0.93 0.83 1ujsA12 ILE 19 HD13 0.03 0.03 -0.11 -0.04 0.88 0.79 1ujsA12 TYR 20 H 0.20 0.79 0.45 -0.55 8.29 9.18 1ujsA12 TYR 20 HA 0.07 0.16 0.94 -0.75 4.56 4.98 1ujsA12 TYR 20 HB2 0.07 0.03 0.02 -0.04 3.06 3.14 1ujsA12 TYR 20 HB3 0.02 0.02 -0.06 -0.04 2.98 2.92 1ujsA12 TYR 20 HD2 0.02 0.03 -0.03 -0.04 7.15 7.13 1ujsA12 TYR 20 HE2 0.05 -0.01 -0.10 -0.04 6.85 6.75 1ujsA12 PRO 21 HA 0.15 0.00 0.48 -0.51 4.44 4.56 1ujsA12 PRO 21 HB2 0.10 -0.09 0.02 -0.04 2.28 2.27 1ujsA12 PRO 21 HB3 0.10 0.07 0.12 -0.04 2.02 2.28 1ujsA12 PRO 21 HG2 0.09 -0.09 0.11 -0.04 2.03 2.10 1ujsA12 PRO 21 HG3 0.10 0.11 0.10 -0.04 2.03 2.30 1ujsA12 PRO 21 HD2 0.30 0.14 0.21 -0.04 3.68 4.29 1ujsA12 PRO 21 HD3 0.18 0.20 0.20 -0.04 3.65 4.19 1ujsA12 TYR 22 H 0.23 0.10 0.16 -0.55 8.29 8.23 1ujsA12 TYR 22 HA 0.07 0.17 0.23 -0.75 4.56 4.27 1ujsA12 TYR 22 HB2 0.05 -0.02 0.04 -0.04 3.06 3.09 1ujsA12 TYR 22 HB3 0.03 -0.08 0.08 -0.04 2.98 2.97 1ujsA12 TYR 22 HD2 -0.01 -0.08 -0.18 -0.04 7.15 6.85 1ujsA12 TYR 22 HE2 -0.09 0.03 -0.05 -0.04 6.85 6.69 1ujsA12 GLU 23 H 0.19 0.00 -0.25 -0.55 8.60 8.00 1ujsA12 GLU 23 HA 0.02 0.10 0.32 -0.75 4.29 3.97 1ujsA12 GLU 23 HB2 0.03 0.10 -0.00 -0.04 2.09 2.17 1ujsA12 GLU 23 HB3 0.08 0.04 0.08 -0.04 1.99 2.15 1ujsA12 GLU 23 HG2 0.11 -0.06 0.02 -0.04 2.34 2.37 1ujsA12 GLU 23 HG3 0.06 -0.16 -0.02 -0.04 2.34 2.18 1ujsA12 LEU 24 H 0.01 0.05 -0.13 -0.55 8.37 7.75 1ujsA12 LEU 24 HA -0.07 -0.03 0.49 -0.75 4.35 3.99 1ujsA12 LEU 24 HB2 -0.08 0.06 -0.02 -0.04 1.64 1.57 1ujsA12 LEU 24 HB3 -0.01 -0.06 0.08 -0.04 1.64 1.61 1ujsA12 LEU 24 HG 0.04 0.14 -0.01 -0.04 1.64 1.77 1ujsA12 LEU 24 HD13 -0.23 0.01 -0.47 -0.04 0.93 0.20 1ujsA12 LEU 24 HD23 0.05 -0.01 0.02 -0.04 0.89 0.90 1ujsA12 LEU 25 H -0.07 0.31 -0.58 -0.55 8.37 7.48 1ujsA12 LEU 25 HA -0.12 0.00 0.47 -0.75 4.35 3.95 1ujsA12 LEU 25 HB2 -0.01 -0.08 -0.13 -0.04 1.64 1.38 1ujsA12 LEU 25 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.54 1ujsA12 LEU 25 HG 0.13 -0.05 -0.46 -0.04 1.64 1.23 1ujsA12 LEU 25 HD13 0.24 0.02 -0.24 -0.04 0.93 0.91 1ujsA12 LEU 25 HD23 -0.07 -0.02 -0.07 -0.04 0.89 0.70 1ujsA12 LEU 26 H -0.21 0.11 -0.75 -0.55 8.37 6.98 1ujsA12 LEU 26 HA -0.35 0.20 0.47 -0.75 4.35 3.92 1ujsA12 LEU 26 HB2 -0.15 0.01 0.09 -0.04 1.64 1.54 1ujsA12 LEU 26 HB3 -0.16 -0.27 0.11 -0.04 1.64 1.28 1ujsA12 LEU 26 HG -0.51 0.25 0.12 -0.04 1.64 1.45 1ujsA12 LEU 26 HD13 -0.06 -0.11 0.06 -0.04 0.93 0.78 1ujsA12 LEU 26 HD23 -0.51 -0.03 -0.07 -0.04 0.89 0.24 1ujsA12 VAL 27 H -0.10 0.07 0.23 -0.55 8.24 7.89 1ujsA12 VAL 27 HA -0.06 0.15 0.71 -0.75 4.13 4.18 1ujsA12 VAL 27 HB -0.03 0.10 -0.30 -0.04 2.12 1.85 1ujsA12 VAL 27 HG13 0.04 -0.14 -0.13 -0.04 0.97 0.69 1ujsA12 VAL 27 HG23 -0.02 -0.03 0.00 -0.04 0.95 0.86 1ujsA12 THR 28 H -0.05 0.14 -0.13 -0.55 8.28 7.69 1ujsA12 THR 28 HA -0.01 0.13 0.72 -0.75 4.39 4.47 1ujsA12 THR 28 HB -0.01 0.07 -0.00 -0.04 4.32 4.34 1ujsA12 THR 28 HG23 -0.04 -0.01 -0.02 -0.04 1.22 1.10 1ujsA12 THR 29 H -0.00 0.23 0.13 -0.55 8.28 8.09 1ujsA12 THR 29 HA -0.01 0.10 0.32 -0.75 4.39 4.04 1ujsA12 THR 29 HB -0.00 -0.10 0.17 -0.04 4.32 4.34 1ujsA12 THR 29 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 1ujsA12 ARG 30 H -0.00 0.06 -0.12 -0.55 8.46 7.85 1ujsA12 ARG 30 HA -0.01 0.21 0.71 -0.75 4.34 4.50 1ujsA12 ARG 30 HB2 -0.00 0.02 0.20 -0.04 1.90 2.08 1ujsA12 ARG 30 HB3 -0.00 0.01 0.07 -0.04 1.80 1.84 1ujsA12 ARG 30 HG2 -0.00 -0.02 0.01 -0.04 1.67 1.62 1ujsA12 ARG 30 HG3 -0.00 0.02 0.06 -0.04 1.67 1.71 1ujsA12 ARG 30 HD2 -0.00 -0.07 0.04 -0.04 3.22 3.15 1ujsA12 ARG 30 HD3 0.00 0.00 0.04 -0.04 3.22 3.22 1ujsA12 GLY 31 H -0.01 0.56 -0.56 -0.55 8.43 7.87 1ujsA12 GLY 31 HA2 -0.01 0.17 0.73 -0.51 4.01 4.39 1ujsA12 GLY 31 HA3 -0.01 -0.07 0.23 -0.51 4.01 3.64 1ujsA12 ARG 32 H -0.02 0.13 0.04 -0.55 8.46 8.05 1ujsA12 ARG 32 HA -0.02 0.23 0.81 -0.75 4.34 4.61 1ujsA12 ARG 32 HB2 -0.01 -0.02 0.18 -0.04 1.90 2.01 1ujsA12 ARG 32 HB3 -0.01 -0.01 0.13 -0.04 1.80 1.87 1ujsA12 ARG 32 HG2 -0.01 -0.03 -0.19 -0.04 1.67 1.40 1ujsA12 ARG 32 HG3 0.00 -0.01 -0.00 -0.04 1.67 1.61 1ujsA12 ARG 32 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.12 1ujsA12 ARG 32 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.14 1ujsA12 ASN 33 H -0.04 0.37 -0.29 -0.55 8.53 8.03 1ujsA12 ASN 33 HA -0.07 0.20 0.92 -0.75 4.76 5.06 1ujsA12 ASN 33 HB2 -0.08 0.20 -0.14 -0.04 2.88 2.82 1ujsA12 ASN 33 HB3 -0.07 -0.24 -0.20 -0.04 2.79 2.24 1ujsA12 ASN 33 HD21 -0.06 0.04 -0.18 -0.04 7.03 6.79 1ujsA12 ASN 33 HD22 -0.04 -0.00 -0.14 -0.04 7.74 7.52 1ujsA12 ARG 34 H -0.07 0.21 0.14 -0.55 8.46 8.18 1ujsA12 ARG 34 HA -0.06 0.23 0.87 -0.75 4.34 4.63 1ujsA12 ARG 34 HB2 -0.04 -0.03 -0.09 -0.04 1.90 1.70 1ujsA12 ARG 34 HB3 -0.06 -0.05 0.13 -0.04 1.80 1.78 1ujsA12 ARG 34 HG2 -0.04 0.07 0.04 -0.04 1.67 1.70 1ujsA12 ARG 34 HG3 -0.03 -0.05 -0.00 -0.04 1.67 1.55 1ujsA12 ARG 34 HD2 -0.06 -0.06 0.05 -0.04 3.22 3.11 1ujsA12 ARG 34 HD3 -0.07 0.11 -0.02 -0.04 3.22 3.20 1ujsA12 LEU 35 H -0.10 0.08 -0.21 -0.55 8.37 7.59 1ujsA12 LEU 35 HA -0.21 0.08 0.37 -0.75 4.35 3.84 1ujsA12 LEU 35 HB2 -0.11 -0.06 0.06 -0.04 1.64 1.49 1ujsA12 LEU 35 HB3 -0.15 -0.01 -0.04 -0.04 1.64 1.39 1ujsA12 LEU 35 HG -0.12 0.23 0.09 -0.04 1.64 1.79 1ujsA12 LEU 35 HD13 -0.09 -0.04 -0.07 -0.04 0.93 0.69 1ujsA12 LEU 35 HD23 -0.17 -0.04 -0.03 -0.04 0.89 0.60 1ujsA12 PRO 36 HA -0.17 0.16 0.44 -0.51 4.44 4.36 1ujsA12 PRO 36 HB2 -0.26 -0.22 0.14 -0.04 2.28 1.90 1ujsA12 PRO 36 HB3 -0.42 0.10 0.13 -0.04 2.02 1.80 1ujsA12 PRO 36 HG2 -0.62 -0.11 -0.08 -0.04 2.03 1.18 1ujsA12 PRO 36 HG3 -2.12 0.07 -0.01 -0.04 2.03 -0.07 1ujsA12 PRO 36 HD2 -0.40 0.08 0.13 -0.04 3.68 3.44 1ujsA12 PRO 36 HD3 -0.49 0.18 0.09 -0.04 3.65 3.39 1ujsA12 LYS 37 H -0.07 0.15 0.14 -0.55 8.42 8.09 1ujsA12 LYS 37 HA -0.05 0.26 0.80 -0.75 4.32 4.59 1ujsA12 LYS 37 HB2 -0.01 0.02 0.19 -0.04 1.87 2.03 1ujsA12 LYS 37 HB3 -0.03 0.05 0.06 -0.04 1.79 1.83 1ujsA12 LYS 37 HG2 -0.01 -0.01 0.06 -0.04 1.46 1.46 1ujsA12 LYS 37 HG3 0.02 0.01 -0.17 -0.04 1.46 1.28 1ujsA12 LYS 37 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1ujsA12 LYS 37 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 1ujsA12 LYS 37 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1ujsA12 LYS 37 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1ujsA12 ASP 38 H -0.05 0.03 -0.26 -0.55 8.40 7.58 1ujsA12 ASP 38 HA 0.08 0.26 0.84 -0.75 4.63 5.06 1ujsA12 ASP 38 HB2 0.12 0.02 -0.05 -0.04 2.71 2.75 1ujsA12 ASP 38 HB3 0.26 -0.03 0.04 -0.04 2.70 2.93 1ujsA12 VAL 39 H -0.08 0.15 -0.25 -0.55 8.24 7.51 1ujsA12 VAL 39 HA -0.45 0.18 0.76 -0.75 4.13 3.86 1ujsA12 VAL 39 HB -0.38 -0.00 -0.12 -0.04 2.12 1.58 1ujsA12 VAL 39 HG13 -0.57 0.01 -0.10 -0.04 0.97 0.28 1ujsA12 VAL 39 HG23 -0.22 -0.04 -0.16 -0.04 0.95 0.49 1ujsA12 ASP 40 H -0.02 0.21 -0.07 -0.55 8.40 7.97 1ujsA12 ASP 40 HA 0.00 0.26 0.88 -0.75 4.63 5.02 1ujsA12 ASP 40 HB2 -0.12 0.08 0.01 -0.04 2.71 2.63 1ujsA12 ASP 40 HB3 -0.10 -0.22 0.03 -0.04 2.70 2.37 1ujsA12 ARG 41 H -0.06 0.32 0.02 -0.55 8.46 8.19 1ujsA12 ARG 41 HA -0.10 0.15 0.22 -0.75 4.34 3.86 1ujsA12 ARG 41 HB2 -0.08 -0.04 0.06 -0.04 1.90 1.79 1ujsA12 ARG 41 HB3 -0.13 0.09 -0.03 -0.04 1.80 1.69 1ujsA12 ARG 41 HG2 -0.08 0.01 -0.04 -0.04 1.67 1.52 1ujsA12 ARG 41 HG3 -0.09 0.07 -0.04 -0.04 1.67 1.57 1ujsA12 ARG 41 HD2 -0.08 0.09 -0.08 -0.04 3.22 3.11 1ujsA12 ARG 41 HD3 -0.09 -0.12 -0.16 -0.04 3.22 2.81 1ujsA12 THR 42 H -0.09 -0.12 -0.85 -0.55 8.28 6.68 1ujsA12 THR 42 HA -0.15 0.23 0.84 -0.75 4.39 4.55 1ujsA12 THR 42 HB -0.08 0.02 0.05 -0.04 4.32 4.27 1ujsA12 THR 42 HG23 -0.10 0.01 -0.06 -0.04 1.22 1.02 1ujsA12 ARG 43 H -0.12 0.20 -0.08 -0.55 8.46 7.90 1ujsA12 ARG 43 HA -0.16 0.21 0.89 -0.75 4.34 4.53 1ujsA12 ARG 43 HB2 -0.81 -0.01 0.07 -0.04 1.90 1.11 1ujsA12 ARG 43 HB3 -0.68 -0.02 0.15 -0.04 1.80 1.20 1ujsA12 ARG 43 HG2 -0.19 -0.14 -0.34 -0.04 1.67 0.95 1ujsA12 ARG 43 HG3 -0.31 0.02 -0.08 -0.04 1.67 1.25 1ujsA12 ARG 43 HD2 -0.16 0.00 -0.08 -0.04 3.22 2.94 1ujsA12 ARG 43 HD3 -0.33 -0.03 -0.02 -0.04 3.22 2.80 1ujsA12 LEU 44 H -0.04 0.31 -0.16 -0.55 8.37 7.94 1ujsA12 LEU 44 HA 0.11 -0.07 0.35 -0.75 4.35 3.98 1ujsA12 LEU 44 HB2 0.03 0.22 0.06 -0.04 1.64 1.91 1ujsA12 LEU 44 HB3 0.00 0.11 -0.01 -0.04 1.64 1.71 1ujsA12 LEU 44 HG -0.06 -0.01 -0.08 -0.04 1.64 1.44 1ujsA12 LEU 44 HD13 -0.07 0.02 -0.20 -0.04 0.93 0.65 1ujsA12 LEU 44 HD23 -0.13 -0.06 -0.38 -0.04 0.89 0.27 1ujsA12 GLU 45 H 0.06 0.20 -0.28 -0.55 8.60 8.03 1ujsA12 GLU 45 HA 0.26 0.11 0.38 -0.75 4.29 4.28 1ujsA12 GLU 45 HB2 -0.19 -0.02 0.03 -0.04 2.09 1.87 1ujsA12 GLU 45 HB3 0.11 0.09 0.04 -0.04 1.99 2.19 1ujsA12 GLU 45 HG2 -0.06 0.02 -0.30 -0.04 2.34 1.96 1ujsA12 GLU 45 HG3 -0.50 0.01 -0.07 -0.04 2.34 1.74 1ujsA12 ARG 46 H -0.03 0.25 -0.42 -0.55 8.46 7.71 1ujsA12 ARG 46 HA 0.04 0.01 0.45 -0.75 4.34 4.09 1ujsA12 ARG 46 HB2 -0.47 0.27 0.14 -0.04 1.90 1.80 1ujsA12 ARG 46 HB3 0.05 -0.07 0.11 -0.04 1.80 1.84 1ujsA12 ARG 46 HG2 -0.03 -0.04 0.03 -0.04 1.67 1.60 1ujsA12 ARG 46 HG3 -0.21 -0.01 0.07 -0.04 1.67 1.47 1ujsA12 ARG 46 HD2 -0.59 0.00 0.03 -0.04 3.22 2.62 1ujsA12 ARG 46 HD3 -0.97 -0.04 0.04 -0.04 3.22 2.20 1ujsA12 HIS 47 H 0.20 0.41 -0.60 -0.55 8.41 7.87 1ujsA12 HIS 47 HA 0.17 0.15 0.49 -0.75 4.63 4.69 1ujsA12 HIS 47 HB2 0.14 0.32 0.16 -0.04 3.26 3.84 1ujsA12 HIS 47 HB3 0.27 -0.08 0.20 -0.04 3.20 3.54 1ujsA12 HIS 47 HD2 -0.10 0.18 -0.12 -0.04 6.97 6.88 1ujsA12 HIS 47 HE1 0.32 0.26 0.21 -0.04 7.75 8.49 1ujsA12 LEU 48 H 0.24 0.38 -0.47 -0.55 8.37 7.97 1ujsA12 LEU 48 HA 0.22 0.21 0.85 -0.75 4.35 4.87 1ujsA12 LEU 48 HB2 0.43 0.32 0.23 -0.04 1.64 2.57 1ujsA12 LEU 48 HB3 0.34 -0.27 0.03 -0.04 1.64 1.70 1ujsA12 LEU 48 HG 0.28 0.15 -0.10 -0.04 1.64 1.93 1ujsA12 LEU 48 HD13 0.38 0.00 -0.06 -0.04 0.93 1.21 1ujsA12 LEU 48 HD23 0.26 0.03 0.05 -0.04 0.89 1.18 1ujsA12 SER 49 H 0.14 0.20 0.19 -0.55 8.46 8.43 1ujsA12 SER 49 HA 0.05 0.15 0.45 -0.75 4.49 4.38 1ujsA12 SER 49 HB2 0.04 -0.05 0.09 -0.04 3.95 3.99 1ujsA12 SER 49 HB3 0.05 0.16 0.13 -0.04 3.93 4.22 1ujsA12 GLN 50 H 0.01 0.22 0.21 -0.55 8.47 8.36 1ujsA12 GLN 50 HA 0.09 0.04 0.35 -0.75 4.36 4.08 1ujsA12 GLN 50 HB2 -0.00 0.02 0.06 -0.04 2.15 2.19 1ujsA12 GLN 50 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 1ujsA12 GLN 50 HG2 -0.11 -0.03 0.14 -0.04 2.40 2.36 1ujsA12 GLN 50 HG3 -0.07 0.01 0.16 -0.04 2.39 2.45 1ujsA12 GLN 50 HE21 -0.05 -0.02 0.04 -0.04 6.97 6.90 1ujsA12 GLN 50 HE22 -0.07 0.05 0.02 -0.04 7.69 7.65 1ujsA12 GLU 51 H 0.07 -0.09 -0.89 -0.55 8.60 7.14 1ujsA12 GLU 51 HA 0.05 0.14 0.47 -0.75 4.29 4.19 1ujsA12 GLU 51 HB2 0.05 -0.09 0.07 -0.04 2.09 2.08 1ujsA12 GLU 51 HB3 0.04 0.07 -0.04 -0.04 1.99 2.02 1ujsA12 GLU 51 HG2 0.00 0.05 0.00 -0.04 2.34 2.36 1ujsA12 GLU 51 HG3 0.01 -0.05 -0.02 -0.04 2.34 2.24 1ujsA12 GLU 52 H 0.13 0.13 0.07 -0.55 8.60 8.38 1ujsA12 GLU 52 HA 0.10 0.15 0.63 -0.75 4.29 4.42 1ujsA12 GLU 52 HB2 0.17 -0.03 0.16 -0.04 2.09 2.36 1ujsA12 GLU 52 HB3 0.12 0.02 0.07 -0.04 1.99 2.16 1ujsA12 GLU 52 HG2 0.08 0.04 -0.00 -0.04 2.34 2.41 1ujsA12 GLU 52 HG3 0.10 -0.05 0.12 -0.04 2.34 2.48 1ujsA12 PHE 53 H 0.29 0.44 -0.11 -0.55 8.34 8.41 1ujsA12 PHE 53 HA 0.21 0.05 0.29 -0.75 4.62 4.42 1ujsA12 PHE 53 HB2 0.08 0.20 -0.07 -0.04 3.15 3.32 1ujsA12 PHE 53 HB3 0.08 -0.07 -0.22 -0.04 3.06 2.81 1ujsA12 PHE 53 HD2 -0.02 0.26 -0.06 -0.04 7.28 7.42 1ujsA12 PHE 53 HE2 -0.48 -0.08 -0.44 -0.04 7.38 6.34 1ujsA12 PHE 53 HZ -0.68 -0.01 -0.13 -0.04 7.32 6.45 1ujsA12 TYR 54 H 0.35 0.12 -1.08 -0.55 8.29 7.13 1ujsA12 TYR 54 HA 0.07 0.03 0.79 -0.75 4.56 4.70 1ujsA12 TYR 54 HB2 0.18 0.02 -0.03 -0.04 3.06 3.18 1ujsA12 TYR 54 HB3 0.09 0.16 0.03 -0.04 2.98 3.22 1ujsA12 TYR 54 HD2 0.07 -0.02 -0.57 -0.04 7.15 6.59 1ujsA12 TYR 54 HE2 0.04 -0.01 -0.11 -0.04 6.85 6.73 1ujsA12 GLN 55 H 0.21 0.25 0.07 -0.55 8.47 8.45 1ujsA12 GLN 55 HA 0.15 0.05 0.41 -0.75 4.36 4.22 1ujsA12 GLN 55 HB2 0.05 -0.05 0.25 -0.04 2.15 2.36 1ujsA12 GLN 55 HB3 0.00 -0.02 0.10 -0.04 2.02 2.06 1ujsA12 GLN 55 HG2 0.11 -0.02 0.07 -0.04 2.40 2.52 1ujsA12 GLN 55 HG3 0.09 0.27 0.18 -0.04 2.39 2.89 1ujsA12 GLN 55 HE21 0.04 -0.01 -0.06 -0.04 6.97 6.91 1ujsA12 GLN 55 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.64 1ujsA12 VAL 56 H -0.04 0.24 -0.65 -0.55 8.24 7.24 1ujsA12 VAL 56 HA -0.33 0.17 0.72 -0.75 4.13 3.93 1ujsA12 VAL 56 HB -0.14 -0.03 -0.00 -0.04 2.12 1.91 1ujsA12 VAL 56 HG13 -0.59 0.02 -0.15 -0.04 0.97 0.21 1ujsA12 VAL 56 HG23 -0.36 -0.04 -0.17 -0.04 0.95 0.34 1ujsA12 PHE 57 H -0.08 0.31 0.03 -0.55 8.34 8.05 1ujsA12 PHE 57 HA -0.19 0.12 0.57 -0.75 4.62 4.36 1ujsA12 PHE 57 HB2 -0.67 0.14 0.17 -0.04 3.15 2.75 1ujsA12 PHE 57 HB3 -0.23 -0.06 -0.05 -0.04 3.06 2.68 1ujsA12 PHE 57 HD2 -0.38 0.10 0.03 -0.04 7.28 6.99 1ujsA12 PHE 57 HE2 -0.08 -0.06 -0.10 -0.04 7.38 7.10 1ujsA12 PHE 57 HZ -0.10 -0.02 -0.08 -0.04 7.32 7.08 1ujsA12 GLY 58 H -0.24 0.19 0.14 -0.55 8.43 7.97 1ujsA12 GLY 58 HA2 -0.57 0.13 0.31 -0.51 4.01 3.37 1ujsA12 GLY 58 HA3 -0.27 0.13 0.74 -0.51 4.01 4.10 1ujsA12 MET 59 H -0.48 0.15 0.21 -0.55 8.47 7.80 1ujsA12 MET 59 HA -0.27 0.12 0.45 -0.75 4.52 4.06 1ujsA12 MET 59 HB2 0.07 -0.09 0.09 -0.04 2.15 2.18 1ujsA12 MET 59 HB3 -0.08 0.21 -0.43 -0.04 2.03 1.70 1ujsA12 MET 59 HG2 0.08 -0.04 -0.36 -0.04 2.63 2.28 1ujsA12 MET 59 HG3 0.25 -0.05 -0.32 -0.04 2.56 2.40 1ujsA12 MET 59 HE3 0.18 -0.00 -0.25 -0.04 2.10 1.98 1ujsA12 THR 60 H 0.26 0.17 0.13 -0.55 8.28 8.29 1ujsA12 THR 60 HA 0.39 0.23 0.81 -0.75 4.39 5.07 1ujsA12 THR 60 HB 0.09 -0.02 0.10 -0.04 4.32 4.45 1ujsA12 THR 60 HG23 0.23 0.05 -0.04 -0.04 1.22 1.41 1ujsA12 ILE 61 H -0.28 0.24 0.14 -0.55 8.25 7.81 1ujsA12 ILE 61 HA -0.28 0.10 0.30 -0.75 4.18 3.54 1ujsA12 ILE 61 HB -0.94 0.08 0.14 -0.04 1.89 1.13 1ujsA12 ILE 61 HG12 0.21 0.03 -0.01 -0.04 1.49 1.68 1ujsA12 ILE 61 HG13 0.06 -0.04 0.02 -0.04 1.21 1.21 1ujsA12 ILE 61 HG23 -0.18 0.00 -0.06 -0.04 0.93 0.65 1ujsA12 ILE 61 HD13 -0.52 0.02 -0.03 -0.04 0.88 0.31 1ujsA12 SER 62 H -0.01 0.01 -0.47 -0.55 8.46 7.44 1ujsA12 SER 62 HA 0.05 0.10 0.36 -0.75 4.49 4.24 1ujsA12 SER 62 HB2 0.02 -0.08 0.04 -0.04 3.95 3.89 1ujsA12 SER 62 HB3 0.02 0.09 -0.05 -0.04 3.93 3.95 1ujsA12 GLU 63 H 0.12 0.29 -0.11 -0.55 8.60 8.35 1ujsA12 GLU 63 HA 0.06 0.14 0.52 -0.75 4.29 4.25 1ujsA12 GLU 63 HB2 0.14 -0.04 0.11 -0.04 2.09 2.25 1ujsA12 GLU 63 HB3 0.07 0.05 0.01 -0.04 1.99 2.08 1ujsA12 GLU 63 HG2 0.08 -0.10 0.01 -0.04 2.34 2.30 1ujsA12 GLU 63 HG3 0.11 -0.03 0.06 -0.04 2.34 2.44 1ujsA12 PHE 64 H 0.29 0.45 -0.19 -0.55 8.34 8.33 1ujsA12 PHE 64 HA -0.01 0.06 0.29 -0.75 4.62 4.21 1ujsA12 PHE 64 HB2 0.20 -0.02 -0.15 -0.04 3.15 3.14 1ujsA12 PHE 64 HB3 0.19 0.05 0.05 -0.04 3.06 3.31 1ujsA12 PHE 64 HD2 -0.09 0.02 -0.17 -0.04 7.28 7.01 1ujsA12 PHE 64 HE2 -0.04 0.00 -0.04 -0.04 7.38 7.26 1ujsA12 PHE 64 HZ -0.02 0.33 0.13 -0.04 7.32 7.72 1ujsA12 ASP 65 H 0.23 0.60 -0.15 -0.55 8.40 8.53 1ujsA12 ASP 65 HA -0.00 0.02 0.35 -0.75 4.63 4.24 1ujsA12 ASP 65 HB2 0.14 0.13 0.09 -0.04 2.71 3.02 1ujsA12 ASP 65 HB3 0.08 -0.01 0.04 -0.04 2.70 2.78 1ujsA12 ARG 66 H -0.02 0.19 -1.09 -0.55 8.46 6.99 1ujsA12 ARG 66 HA -0.03 0.10 0.67 -0.75 4.34 4.32 1ujsA12 ARG 66 HB2 -0.01 0.21 0.14 -0.04 1.90 2.20 1ujsA12 ARG 66 HB3 -0.01 -0.09 0.16 -0.04 1.80 1.81 1ujsA12 ARG 66 HG2 0.01 -0.05 0.01 -0.04 1.67 1.60 1ujsA12 ARG 66 HG3 0.03 0.19 0.02 -0.04 1.67 1.86 1ujsA12 ARG 66 HD2 0.03 -0.06 -0.01 -0.04 3.22 3.14 1ujsA12 ARG 66 HD3 0.01 -0.04 0.03 -0.04 3.22 3.17 1ujsA12 LEU 67 H -0.24 0.47 -0.33 -0.55 8.37 7.72 1ujsA12 LEU 67 HA -0.20 0.09 0.61 -0.75 4.35 4.11 1ujsA12 LEU 67 HB2 -0.60 0.11 0.04 -0.04 1.64 1.15 1ujsA12 LEU 67 HB3 -0.47 -0.22 0.13 -0.04 1.64 1.03 1ujsA12 LEU 67 HG -0.24 0.14 0.11 -0.04 1.64 1.60 1ujsA12 LEU 67 HD13 -0.32 -0.03 -0.08 -0.04 0.93 0.47 1ujsA12 LEU 67 HD23 -0.13 -0.01 -0.09 -0.04 0.89 0.62 1ujsA12 ALA 68 H -0.46 0.10 0.16 -0.55 8.40 7.65 1ujsA12 ALA 68 HA -0.15 0.23 0.66 -0.75 4.34 4.33 1ujsA12 ALA 68 HB3 -0.34 0.01 0.13 -0.04 1.41 1.16 1ujsA12 LEU 69 H -0.07 0.26 0.17 -0.55 8.37 8.19 1ujsA12 LEU 69 HA -0.09 0.12 0.32 -0.75 4.35 3.95 1ujsA12 LEU 69 HB2 0.01 0.08 0.16 -0.04 1.64 1.86 1ujsA12 LEU 69 HB3 0.08 -0.06 0.11 -0.04 1.64 1.73 1ujsA12 LEU 69 HG 0.05 0.04 0.00 -0.04 1.64 1.69 1ujsA12 LEU 69 HD13 0.09 -0.01 -0.22 -0.04 0.93 0.76 1ujsA12 LEU 69 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 1ujsA12 TRP 70 H 0.17 0.09 -0.26 -0.55 7.97 7.41 1ujsA12 TRP 70 HA -0.02 0.11 0.36 -0.75 4.62 4.32 1ujsA12 TRP 70 HB2 -0.02 0.07 0.03 -0.04 3.23 3.26 1ujsA12 TRP 70 HB3 -0.02 0.02 0.07 -0.04 3.23 3.27 1ujsA12 TRP 70 HD1 -0.02 -0.00 0.01 -0.04 7.22 7.16 1ujsA12 TRP 70 HE1 -0.02 0.05 0.03 -0.04 10.20 10.21 1ujsA12 TRP 70 HE3 -0.02 -0.01 -0.33 -0.04 7.59 7.19 1ujsA12 TRP 70 HZ2 -0.02 0.03 0.01 -0.04 7.44 7.43 1ujsA12 TRP 70 HZ3 -0.01 0.04 -0.05 -0.04 7.13 7.06 1ujsA12 TRP 70 HH2 -0.01 0.04 -0.01 -0.04 7.19 7.17 1ujsA12 LYS 71 H -1.51 0.16 -0.22 -0.55 8.42 6.30 1ujsA12 LYS 71 HA -0.93 0.07 0.51 -0.75 4.32 3.22 1ujsA12 LYS 71 HB2 -2.21 -0.04 0.16 -0.04 1.87 -0.26 1ujsA12 LYS 71 HB3 -0.89 0.02 0.18 -0.04 1.79 1.06 1ujsA12 LYS 71 HG2 -0.49 0.01 0.03 -0.04 1.46 0.97 1ujsA12 LYS 71 HG3 -0.43 0.01 -0.12 -0.04 1.46 0.88 1ujsA12 LYS 71 HD2 -0.31 -0.04 0.07 -0.04 1.69 1.37 1ujsA12 LYS 71 HD3 -1.05 -0.01 0.04 -0.04 1.68 0.61 1ujsA12 LYS 71 HE2 0.04 0.02 0.00 -0.04 2.99 3.01 1ujsA12 LYS 71 HE3 -0.14 0.01 0.00 -0.04 2.99 2.82 1ujsA12 ARG 72 H -0.48 0.71 -0.11 -0.55 8.46 8.03 1ujsA12 ARG 72 HA -0.51 0.03 0.36 -0.75 4.34 3.46 1ujsA12 ARG 72 HB2 -0.19 0.06 -0.03 -0.04 1.90 1.70 1ujsA12 ARG 72 HB3 -0.16 -0.02 -0.03 -0.04 1.80 1.54 1ujsA12 ARG 72 HG2 -1.37 0.05 -0.08 -0.04 1.67 0.23 1ujsA12 ARG 72 HG3 -0.53 -0.05 -0.39 -0.04 1.67 0.66 1ujsA12 ARG 72 HD2 -0.20 -0.08 -0.10 -0.04 3.22 2.81 1ujsA12 ARG 72 HD3 -0.35 0.09 -0.05 -0.04 3.22 2.88 1ujsA12 ASN 73 H -0.06 0.41 -0.43 -0.55 8.53 7.90 1ujsA12 ASN 73 HA 0.23 0.11 0.69 -0.75 4.76 5.03 1ujsA12 ASN 73 HB2 0.07 0.11 0.08 -0.04 2.88 3.10 1ujsA12 ASN 73 HB3 -0.00 -0.04 0.01 -0.04 2.79 2.72 1ujsA12 ASN 73 HD21 0.28 -0.00 -0.02 -0.04 7.03 7.25 1ujsA12 ASN 73 HD22 0.78 -0.03 0.01 -0.04 7.74 8.47 1ujsA12 GLU 74 H -0.01 0.22 -0.25 -0.55 8.60 8.02 1ujsA12 GLU 74 HA -0.02 0.08 0.61 -0.75 4.29 4.20 1ujsA12 GLU 74 HB2 0.27 -0.00 0.12 -0.04 2.09 2.43 1ujsA12 GLU 74 HB3 0.08 -0.03 0.30 -0.04 1.99 2.31 1ujsA12 GLU 74 HG2 0.12 0.01 -0.29 -0.04 2.34 2.14 1ujsA12 GLU 74 HG3 0.11 -0.02 0.01 -0.04 2.34 2.39 1ujsA12 LEU 75 H 0.07 0.69 0.06 -0.55 8.37 8.64 1ujsA12 LEU 75 HA 0.06 0.09 0.41 -0.75 4.35 4.15 1ujsA12 LEU 75 HB2 0.49 0.02 0.12 -0.04 1.64 2.24 1ujsA12 LEU 75 HB3 0.41 0.01 -0.04 -0.04 1.64 1.98 1ujsA12 LEU 75 HG 0.02 0.05 0.09 -0.04 1.64 1.76 1ujsA12 LEU 75 HD13 0.22 -0.01 -0.06 -0.04 0.93 1.03 1ujsA12 LEU 75 HD23 0.05 0.01 0.01 -0.04 0.89 0.92 1ujsA12 LYS 76 H 0.38 0.31 -0.26 -0.55 8.42 8.29 1ujsA12 LYS 76 HA 0.22 0.04 0.21 -0.75 4.32 4.04 1ujsA12 LYS 76 HB2 0.38 0.09 -0.06 -0.04 1.87 2.23 1ujsA12 LYS 76 HB3 0.34 -0.01 -0.50 -0.04 1.79 1.58 1ujsA12 LYS 76 HG2 0.42 -0.08 -0.05 -0.04 1.46 1.71 1ujsA12 LYS 76 HG3 0.55 0.03 0.06 -0.04 1.46 2.05 1ujsA12 LYS 76 HD2 0.24 -0.11 0.02 -0.04 1.69 1.79 1ujsA12 LYS 76 HD3 0.38 0.20 0.10 -0.04 1.68 2.31 1ujsA12 LYS 76 HE2 0.31 -0.08 -0.02 -0.04 2.99 3.16 1ujsA12 LYS 76 HE3 0.17 0.03 -0.04 -0.04 2.99 3.10 1ujsA12 LYS 77 H 0.04 0.26 -0.69 -0.55 8.42 7.48 1ujsA12 LYS 77 HA 0.07 -0.01 0.37 -0.75 4.32 4.00 1ujsA12 LYS 77 HB2 -0.11 0.24 0.14 -0.04 1.87 2.11 1ujsA12 LYS 77 HB3 -0.11 -0.04 0.03 -0.04 1.79 1.62 1ujsA12 LYS 77 HG2 -0.66 -0.09 0.03 -0.04 1.46 0.70 1ujsA12 LYS 77 HG3 -0.82 0.09 0.09 -0.04 1.46 0.78 1ujsA12 LYS 77 HD2 -0.28 0.02 0.09 -0.04 1.69 1.48 1ujsA12 LYS 77 HD3 -0.30 -0.07 0.02 -0.04 1.68 1.28 1ujsA12 LYS 77 HE2 -1.44 -0.09 -0.02 -0.04 2.99 1.41 1ujsA12 LYS 77 HE3 -0.88 0.07 -0.03 -0.04 2.99 2.11 1ujsA12 GLN 78 H -0.00 0.43 -0.31 -0.55 8.47 8.04 1ujsA12 GLN 78 HA -0.01 0.07 0.62 -0.75 4.36 4.30 1ujsA12 GLN 78 HB2 -0.05 0.11 0.12 -0.04 2.15 2.29 1ujsA12 GLN 78 HB3 -0.03 -0.05 0.09 -0.04 2.02 1.99 1ujsA12 GLN 78 HG2 -0.00 -0.06 -0.00 -0.04 2.40 2.30 1ujsA12 GLN 78 HG3 0.00 0.33 0.11 -0.04 2.39 2.80 1ujsA12 GLN 78 HE21 0.05 0.05 -0.23 -0.04 6.97 6.80 1ujsA12 GLN 78 HE22 0.05 -0.05 -0.05 -0.04 7.69 7.60 1ujsA12 ALA 79 H -0.06 0.37 -0.20 -0.55 8.40 7.96 1ujsA12 ALA 79 HA -0.01 0.16 0.62 -0.75 4.34 4.36 1ujsA12 ALA 79 HB3 -0.36 -0.02 -0.04 -0.04 1.41 0.95 1ujsA12 ARG 80 H 0.02 0.21 -0.70 -0.55 8.46 7.44 1ujsA12 ARG 80 HA 0.03 0.10 0.25 -0.75 4.34 3.97 1ujsA12 ARG 80 HB2 -0.13 0.10 0.15 -0.04 1.90 1.98 1ujsA12 ARG 80 HB3 -0.03 -0.17 0.04 -0.04 1.80 1.59 1ujsA12 ARG 80 HG2 0.02 0.13 -0.21 -0.04 1.67 1.58 1ujsA12 ARG 80 HG3 0.09 0.07 -0.53 -0.04 1.67 1.26 1ujsA12 ARG 80 HD2 -0.02 -0.11 -0.05 -0.04 3.22 3.00 1ujsA12 ARG 80 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.11 1ujsA12 LEU 81 H 0.08 0.61 -0.28 -0.55 8.37 8.23 1ujsA12 LEU 81 HA 0.01 0.36 0.76 -0.75 4.35 4.73 1ujsA12 LEU 81 HB2 0.24 -0.12 -0.06 -0.04 1.64 1.66 1ujsA12 LEU 81 HB3 0.16 -0.16 0.00 -0.04 1.64 1.61 1ujsA12 LEU 81 HG 0.10 0.10 -0.26 -0.04 1.64 1.55 1ujsA12 LEU 81 HD13 0.35 -0.06 -0.10 -0.04 0.93 1.08 1ujsA12 LEU 81 HD23 -0.23 0.04 -0.37 -0.04 0.89 0.29 1ujsA12 PHE 82 H 0.19 0.16 -0.23 -0.55 8.34 7.90 1ujsA12 PHE 82 HA 0.04 0.22 0.88 -0.75 4.62 5.01 1ujsA12 PHE 82 HB2 0.09 -0.08 -0.23 -0.04 3.15 2.88 1ujsA12 PHE 82 HB3 0.05 -0.00 -0.26 -0.04 3.06 2.81 1ujsA12 PHE 82 HD2 0.05 0.00 -0.21 -0.04 7.28 7.08 1ujsA12 PHE 82 HE2 0.03 -0.05 -0.03 -0.04 7.38 7.29 1ujsA12 PHE 82 HZ 0.03 -0.01 -0.05 -0.04 7.32 7.25 1ujsA12 SER 83 H -0.96 0.23 0.06 -0.55 8.46 7.24 1ujsA12 SER 83 HA -0.12 0.09 0.67 -0.75 4.49 4.37 1ujsA12 SER 83 HB2 -0.10 0.12 -0.15 -0.04 3.95 3.77 1ujsA12 SER 83 HB3 -0.20 0.07 0.03 -0.04 3.93 3.78 1ujsA12 GLY 84 H -0.02 0.14 0.03 -0.55 8.43 8.04 1ujsA12 GLY 84 HA2 -0.18 0.08 0.44 -0.51 4.01 3.84 1ujsA12 GLY 84 HA3 0.09 0.01 0.31 -0.51 4.01 3.92 1ujsA12 PRO 85 HA -0.06 0.02 0.39 -0.51 4.44 4.29 1ujsA12 PRO 85 HB2 -0.03 0.02 -0.02 -0.04 2.28 2.21 1ujsA12 PRO 85 HB3 -0.06 0.01 0.09 -0.04 2.02 2.01 1ujsA12 PRO 85 HG2 -0.02 0.03 0.02 -0.04 2.03 2.02 1ujsA12 PRO 85 HG3 -0.06 0.01 0.06 -0.04 2.03 2.00 1ujsA12 PRO 85 HD2 -0.06 0.03 0.22 -0.04 3.68 3.84 1ujsA12 PRO 85 HD3 -0.20 0.33 0.30 -0.04 3.65 4.04 1ujsA12 SER 86 H -0.02 0.11 0.12 -0.55 8.46 8.13 1ujsA12 SER 86 HA -0.01 -0.01 0.30 -0.75 4.49 4.02 1ujsA12 SER 86 HB2 -0.01 -0.05 -0.04 -0.04 3.95 3.82 1ujsA12 SER 86 HB3 0.00 0.14 0.02 -0.04 3.93 4.05 1ujsA12 SER 87 H -0.00 -0.03 -0.21 -0.55 8.46 7.67 1ujsA12 SER 87 HA 0.02 0.23 0.85 -0.75 4.49 4.83 1ujsA12 SER 87 HB2 0.02 0.25 -0.18 -0.04 3.95 4.00 1ujsA12 SER 87 HB3 0.02 -0.07 0.02 -0.04 3.93 3.85 1ujsA12 GLY 88 H 0.00 0.07 0.01 -0.55 8.43 7.96 1ujsA12 GLY 88 HA2 0.00 0.30 0.74 -0.51 4.01 4.54 1ujsA12 GLY 88 HA3 0.00 0.05 0.15 -0.51 4.01 3.71