============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 13 1.000 4.415 -7.209 5.317 -99.200 -91.000 TYR 15 0.840 10.450 -2.750 8.390 -99.200 -91.000 PHE 24 1.000 19.184 -8.769 -5.435 -99.200 -91.000 TYR 28 0.840 16.120 5.879 -3.005 -99.200 -91.000 TYR 29 0.840 8.014 4.114 -3.689 -99.200 -91.000 PHE 42 1.000 17.776 0.059 0.212 -99.200 -91.000 TRP 58 1.040 21.559 -2.454 6.135 -99.200 -91.000 TRP6 58 1.020 20.367 -2.401 4.050 -99.200 -91.000 TYR 62 0.840 24.039 -0.627 0.755 -99.200 -91.000 TYR 64 0.840 25.470 11.114 1.601 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hunA12 ALA 1 HA -0.00 -0.03 0.16 -0.75 4.34 3.71 1hunA12 ALA 1 HB3 -0.00 -0.03 0.07 -0.04 1.41 1.41 1hunA12 PRO 2 HA -0.00 0.01 0.41 -0.51 4.44 4.35 1hunA12 PRO 2 HB2 -0.00 0.05 -0.09 -0.04 2.28 2.20 1hunA12 PRO 2 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.06 1hunA12 PRO 2 HG2 -0.00 -0.02 0.03 -0.04 2.03 2.00 1hunA12 PRO 2 HG3 -0.00 0.01 0.06 -0.04 2.03 2.06 1hunA12 PRO 2 HD2 -0.00 0.02 0.15 -0.04 3.68 3.81 1hunA12 PRO 2 HD3 -0.00 0.25 0.14 -0.04 3.65 4.00 1hunA12 MET 3 H -0.00 0.06 0.18 -0.55 8.47 8.17 1hunA12 MET 3 HA -0.00 0.04 0.57 -0.75 4.52 4.38 1hunA12 MET 3 HB2 0.00 -0.03 0.15 -0.04 2.15 2.24 1hunA12 MET 3 HB3 0.00 0.04 0.15 -0.04 2.03 2.18 1hunA12 MET 3 HG2 0.00 -0.02 0.01 -0.04 2.63 2.58 1hunA12 MET 3 HG3 0.00 0.04 -0.03 -0.04 2.56 2.54 1hunA12 MET 3 HE3 0.00 -0.01 0.00 -0.04 2.10 2.06 1hunA12 GLY 4 H -0.00 0.05 0.13 -0.55 8.43 8.07 1hunA12 GLY 4 HA2 -0.00 0.04 0.27 -0.51 4.01 3.81 1hunA12 GLY 4 HA3 -0.00 -0.04 0.32 -0.51 4.01 3.77 1hunA12 SER 5 H -0.00 0.01 0.11 -0.55 8.46 8.03 1hunA12 SER 5 HA 0.00 0.21 0.69 -0.75 4.49 4.63 1hunA12 SER 5 HB2 -0.00 -0.05 0.15 -0.04 3.95 4.01 1hunA12 SER 5 HB3 0.00 0.00 0.06 -0.04 3.93 3.96 1hunA12 ASP 6 H 0.00 -0.00 -0.03 -0.55 8.40 7.82 1hunA12 ASP 6 HA 0.00 0.17 0.55 -0.75 4.63 4.60 1hunA12 ASP 6 HB2 0.00 0.04 -0.25 -0.04 2.71 2.45 1hunA12 ASP 6 HB3 0.00 -0.07 0.13 -0.04 2.70 2.72 1hunA12 PRO 7 HA 0.00 0.03 0.42 -0.51 4.44 4.38 1hunA12 PRO 7 HB2 0.00 0.10 -0.02 -0.04 2.28 2.33 1hunA12 PRO 7 HB3 0.00 -0.02 0.11 -0.04 2.02 2.07 1hunA12 PRO 7 HG2 0.00 0.07 0.00 -0.04 2.03 2.07 1hunA12 PRO 7 HG3 0.00 -0.04 0.03 -0.04 2.03 1.98 1hunA12 PRO 7 HD2 0.00 0.19 -0.03 -0.04 3.68 3.81 1hunA12 PRO 7 HD3 0.00 -0.05 -0.22 -0.04 3.65 3.34 1hunA12 PRO 8 HA 0.01 0.12 0.34 -0.51 4.44 4.39 1hunA12 PRO 8 HB2 0.01 -0.06 0.08 -0.04 2.28 2.27 1hunA12 PRO 8 HB3 0.00 0.05 0.13 -0.04 2.02 2.17 1hunA12 PRO 8 HG2 0.00 0.02 0.01 -0.04 2.03 2.02 1hunA12 PRO 8 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 1hunA12 PRO 8 HD2 0.00 0.08 0.16 -0.04 3.68 3.88 1hunA12 PRO 8 HD3 0.00 0.14 0.20 -0.04 3.65 3.95 1hunA12 THR 9 H 0.01 0.19 0.09 -0.55 8.28 8.02 1hunA12 THR 9 HA 0.02 0.10 0.58 -0.75 4.39 4.34 1hunA12 THR 9 HB 0.02 -0.03 0.00 -0.04 4.32 4.26 1hunA12 THR 9 HG23 0.02 -0.03 -0.08 -0.04 1.22 1.09 1hunA12 ALA 10 H 0.05 0.19 0.04 -0.55 8.40 8.12 1hunA12 ALA 10 HA 0.05 0.09 0.43 -0.75 4.34 4.16 1hunA12 ALA 10 HB3 0.09 0.02 0.11 -0.04 1.41 1.59 1hunA12 CYS 11 H 0.05 0.46 0.35 -0.55 8.50 8.81 1hunA12 CYS 11 HA 0.02 0.03 0.82 -0.75 4.58 4.71 1hunA12 CYS 11 HB2 0.03 0.02 0.04 -0.04 2.97 3.03 1hunA12 CYS 11 HB3 0.02 0.15 -0.04 -0.04 2.97 3.06 1hunA12 CYS 12 H 0.00 0.12 0.11 -0.55 8.50 8.18 1hunA12 CYS 12 HA 0.04 0.00 0.49 -0.75 4.58 4.36 1hunA12 CYS 12 HB2 -0.09 0.09 0.05 -0.04 2.97 2.98 1hunA12 CYS 12 HB3 -0.31 0.09 0.07 -0.04 2.97 2.78 1hunA12 PHE 13 H -0.02 0.04 0.19 -0.55 8.34 8.00 1hunA12 PHE 13 HA -0.10 0.21 0.75 -0.75 4.62 4.73 1hunA12 PHE 13 HB2 -0.06 0.01 0.09 -0.04 3.15 3.14 1hunA12 PHE 13 HB3 -0.05 0.04 0.04 -0.04 3.06 3.04 1hunA12 PHE 13 HD2 -0.06 0.02 -0.02 -0.04 7.28 7.18 1hunA12 PHE 13 HE2 -0.03 0.00 -0.04 -0.04 7.38 7.28 1hunA12 PHE 13 HZ -0.02 0.00 -0.04 -0.04 7.32 7.22 1hunA12 SER 14 H -1.22 -0.04 0.04 -0.55 8.46 6.69 1hunA12 SER 14 HA -0.81 0.17 0.50 -0.75 4.49 3.59 1hunA12 SER 14 HB2 -0.33 -0.02 0.20 -0.04 3.95 3.77 1hunA12 SER 14 HB3 -0.49 0.10 -0.20 -0.04 3.93 3.31 1hunA12 TYR 15 H -0.25 0.30 0.19 -0.55 8.29 7.98 1hunA12 TYR 15 HA -0.09 0.06 0.55 -0.75 4.56 4.32 1hunA12 TYR 15 HB2 -0.01 0.09 -0.05 -0.04 3.06 3.05 1hunA12 TYR 15 HB3 0.01 -0.07 -0.04 -0.04 2.98 2.85 1hunA12 TYR 15 HD2 -0.06 -0.05 -0.26 -0.04 7.15 6.74 1hunA12 TYR 15 HE2 -0.06 0.04 -0.13 -0.04 6.85 6.66 1hunA12 THR 16 H 0.18 0.36 0.18 -0.55 8.28 8.46 1hunA12 THR 16 HA 0.08 0.08 0.39 -0.75 4.39 4.19 1hunA12 THR 16 HB 0.14 0.04 0.19 -0.04 4.32 4.65 1hunA12 THR 16 HG23 0.22 0.05 0.01 -0.04 1.22 1.46 1hunA12 ALA 17 H 0.07 0.09 0.18 -0.55 8.40 8.19 1hunA12 ALA 17 HA 0.08 0.17 0.68 -0.75 4.34 4.51 1hunA12 ALA 17 HB3 0.04 0.02 0.02 -0.04 1.41 1.45 1hunA12 ARG 18 H 0.05 0.05 0.07 -0.55 8.46 8.09 1hunA12 ARG 18 HA -0.07 0.14 0.77 -0.75 4.34 4.43 1hunA12 ARG 18 HB2 -0.05 -0.03 0.03 -0.04 1.90 1.81 1hunA12 ARG 18 HB3 -0.10 0.08 -0.00 -0.04 1.80 1.74 1hunA12 ARG 18 HG2 -0.03 0.26 -0.25 -0.04 1.67 1.61 1hunA12 ARG 18 HG3 -0.00 -0.17 -0.35 -0.04 1.67 1.10 1hunA12 ARG 18 HD2 -0.06 0.03 -0.02 -0.04 3.22 3.13 1hunA12 ARG 18 HD3 -0.03 0.01 -0.05 -0.04 3.22 3.11 1hunA12 LYS 19 H -0.27 0.14 0.05 -0.55 8.42 7.79 1hunA12 LYS 19 HA -0.93 -0.00 0.37 -0.75 4.32 3.01 1hunA12 LYS 19 HB2 -1.19 -0.03 0.04 -0.04 1.87 0.65 1hunA12 LYS 19 HB3 -0.63 0.00 0.08 -0.04 1.79 1.20 1hunA12 LYS 19 HG2 -1.03 0.07 -0.51 -0.04 1.46 -0.06 1hunA12 LYS 19 HG3 -3.28 -0.01 -0.11 -0.04 1.46 -1.97 1hunA12 LYS 19 HD2 -1.34 -0.08 -0.05 -0.04 1.69 0.18 1hunA12 LYS 19 HD3 -0.59 0.00 -0.06 -0.04 1.68 0.99 1hunA12 LYS 19 HE2 -0.85 0.07 -0.10 -0.04 2.99 2.07 1hunA12 LYS 19 HE3 -0.08 -0.03 -0.04 -0.04 2.99 2.80 1hunA12 LEU 20 H -0.66 0.06 0.13 -0.55 8.37 7.35 1hunA12 LEU 20 HA -0.08 0.10 0.41 -0.75 4.35 4.02 1hunA12 LEU 20 HB2 -0.16 -0.04 0.02 -0.04 1.64 1.42 1hunA12 LEU 20 HB3 0.22 0.13 -0.05 -0.04 1.64 1.90 1hunA12 LEU 20 HG 0.09 -0.09 0.11 -0.04 1.64 1.71 1hunA12 LEU 20 HD13 0.26 -0.00 -0.03 -0.04 0.93 1.11 1hunA12 LEU 20 HD23 0.15 0.03 -0.05 -0.04 0.89 0.99 1hunA12 PRO 21 HA -0.02 0.04 0.30 -0.51 4.44 4.26 1hunA12 PRO 21 HB2 0.03 -0.09 -0.11 -0.04 2.28 2.07 1hunA12 PRO 21 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 1hunA12 PRO 21 HG2 -0.11 0.04 -0.01 -0.04 2.03 1.92 1hunA12 PRO 21 HG3 -0.12 0.06 0.05 -0.04 2.03 1.99 1hunA12 PRO 21 HD2 -0.08 0.06 0.15 -0.04 3.68 3.77 1hunA12 PRO 21 HD3 -0.17 0.38 0.27 -0.04 3.65 4.09 1hunA12 ARG 22 H 0.13 0.14 0.14 -0.55 8.46 8.32 1hunA12 ARG 22 HA 0.12 0.15 0.35 -0.75 4.34 4.20 1hunA12 ARG 22 HB2 -0.16 -0.00 0.14 -0.04 1.90 1.83 1hunA12 ARG 22 HB3 -0.03 -0.02 0.04 -0.04 1.80 1.74 1hunA12 ARG 22 HG2 -0.11 -0.00 -0.01 -0.04 1.67 1.50 1hunA12 ARG 22 HG3 -0.05 0.05 0.04 -0.04 1.67 1.67 1hunA12 ARG 22 HD2 -0.62 -0.04 0.05 -0.04 3.22 2.58 1hunA12 ARG 22 HD3 -0.35 -0.02 0.01 -0.04 3.22 2.82 1hunA12 ASN 23 H 0.06 -0.01 -0.54 -0.55 8.53 7.49 1hunA12 ASN 23 HA 0.06 0.12 0.37 -0.75 4.76 4.55 1hunA12 ASN 23 HB2 0.03 -0.03 0.04 -0.04 2.88 2.87 1hunA12 ASN 23 HB3 0.05 -0.00 -0.04 -0.04 2.79 2.76 1hunA12 ASN 23 HD21 0.07 -0.01 0.03 -0.04 7.03 7.08 1hunA12 ASN 23 HD22 0.06 0.00 0.05 -0.04 7.74 7.81 1hunA12 PHE 24 H 0.16 0.45 -1.16 -0.55 8.34 7.24 1hunA12 PHE 24 HA 0.02 0.04 0.63 -0.75 4.62 4.56 1hunA12 PHE 24 HB2 -0.01 -0.04 -0.26 -0.04 3.15 2.80 1hunA12 PHE 24 HB3 -0.02 0.03 -0.04 -0.04 3.06 2.99 1hunA12 PHE 24 HD2 0.01 0.11 0.07 -0.04 7.28 7.42 1hunA12 PHE 24 HE2 0.03 0.05 -0.00 -0.04 7.38 7.41 1hunA12 PHE 24 HZ 0.03 0.16 -0.07 -0.04 7.32 7.39 1hunA12 VAL 25 H 0.06 0.38 -0.11 -0.55 8.24 8.02 1hunA12 VAL 25 HA 0.01 0.26 0.77 -0.75 4.13 4.42 1hunA12 VAL 25 HB 0.11 -0.01 0.12 -0.04 2.12 2.29 1hunA12 VAL 25 HG13 0.22 -0.02 -0.04 -0.04 0.97 1.09 1hunA12 VAL 25 HG23 -0.00 0.02 -0.38 -0.04 0.95 0.55 1hunA12 VAL 26 H 0.00 0.29 0.09 -0.55 8.24 8.08 1hunA12 VAL 26 HA 0.04 0.12 0.63 -0.75 4.13 4.17 1hunA12 VAL 26 HB 0.03 -0.00 0.05 -0.04 2.12 2.16 1hunA12 VAL 26 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 1hunA12 VAL 26 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.77 1hunA12 ASP 27 H 0.14 0.30 0.04 -0.55 8.40 8.33 1hunA12 ASP 27 HA 0.25 0.14 0.43 -0.75 4.63 4.70 1hunA12 ASP 27 HB2 0.09 0.16 -0.24 -0.04 2.71 2.67 1hunA12 ASP 27 HB3 0.10 -0.05 -0.05 -0.04 2.70 2.66 1hunA12 TYR 28 H 0.25 0.28 0.24 -0.55 8.29 8.51 1hunA12 TYR 28 HA 0.14 -0.03 0.84 -0.75 4.56 4.76 1hunA12 TYR 28 HB2 -0.15 0.02 0.12 -0.04 3.06 3.01 1hunA12 TYR 28 HB3 0.28 0.04 -0.24 -0.04 2.98 3.02 1hunA12 TYR 28 HD2 -0.04 -0.08 -0.08 -0.04 7.15 6.91 1hunA12 TYR 28 HE2 -0.01 0.03 -0.08 -0.04 6.85 6.75 1hunA12 TYR 29 H 0.06 0.63 0.41 -0.55 8.29 8.83 1hunA12 TYR 29 HA -0.42 0.07 0.65 -0.75 4.56 4.11 1hunA12 TYR 29 HB2 -0.13 0.12 -0.02 -0.04 3.06 2.98 1hunA12 TYR 29 HB3 -0.07 -0.07 -0.09 -0.04 2.98 2.71 1hunA12 TYR 29 HD2 -0.09 -0.08 -0.01 -0.04 7.15 6.93 1hunA12 TYR 29 HE2 -0.04 -0.08 -0.02 -0.04 6.85 6.66 1hunA12 GLU 30 H -0.58 0.16 0.22 -0.55 8.60 7.86 1hunA12 GLU 30 HA -0.33 0.07 1.01 -0.75 4.29 4.28 1hunA12 GLU 30 HB2 -0.25 0.00 0.18 -0.04 2.09 1.98 1hunA12 GLU 30 HB3 -0.20 0.09 0.14 -0.04 1.99 1.98 1hunA12 GLU 30 HG2 -0.07 -0.02 0.04 -0.04 2.34 2.25 1hunA12 GLU 30 HG3 -0.03 -0.08 -0.07 -0.04 2.34 2.12 1hunA12 THR 31 H -0.25 0.33 0.36 -0.55 8.28 8.18 1hunA12 THR 31 HA -0.23 0.11 0.50 -0.75 4.39 4.02 1hunA12 THR 31 HB -0.04 -0.13 0.27 -0.04 4.32 4.38 1hunA12 THR 31 HG23 -0.05 0.03 0.06 -0.04 1.22 1.22 1hunA12 SER 32 H -0.02 0.11 0.08 -0.55 8.46 8.08 1hunA12 SER 32 HA -0.01 0.20 0.54 -0.75 4.49 4.46 1hunA12 SER 32 HB2 0.03 0.04 0.07 -0.04 3.95 4.05 1hunA12 SER 32 HB3 0.01 -0.04 0.05 -0.04 3.93 3.91 1hunA12 SER 33 H -0.00 -0.11 0.16 -0.55 8.46 7.97 1hunA12 SER 33 HA -0.01 0.23 0.71 -0.75 4.49 4.66 1hunA12 SER 33 HB2 -0.01 0.04 0.01 -0.04 3.95 3.95 1hunA12 SER 33 HB3 -0.01 0.03 -0.20 -0.04 3.93 3.71 1hunA12 LEU 34 H 0.00 -0.10 0.15 -0.55 8.37 7.88 1hunA12 LEU 34 HA 0.00 0.07 0.32 -0.75 4.35 3.99 1hunA12 LEU 34 HB2 0.01 -0.09 0.05 -0.04 1.64 1.57 1hunA12 LEU 34 HB3 0.00 0.08 0.02 -0.04 1.64 1.71 1hunA12 LEU 34 HG 0.01 -0.20 0.16 -0.04 1.64 1.57 1hunA12 LEU 34 HD13 0.01 0.04 0.01 -0.04 0.93 0.94 1hunA12 LEU 34 HD23 0.00 0.01 0.04 -0.04 0.89 0.91 1hunA12 CYS 35 H 0.01 -0.07 -0.29 -0.55 8.50 7.60 1hunA12 CYS 35 HA 0.01 0.06 0.44 -0.75 4.58 4.33 1hunA12 CYS 35 HB2 0.01 0.06 -0.10 -0.04 2.97 2.91 1hunA12 CYS 35 HB3 0.01 0.03 -0.00 -0.04 2.97 2.97 1hunA12 SER 36 H 0.01 0.11 0.15 -0.55 8.46 8.18 1hunA12 SER 36 HA 0.00 0.14 0.37 -0.75 4.49 4.25 1hunA12 SER 36 HB2 0.00 0.02 0.17 -0.04 3.95 4.10 1hunA12 SER 36 HB3 0.01 -0.03 0.13 -0.04 3.93 3.99 1hunA12 GLN 37 H 0.01 0.37 -1.10 -0.55 8.47 7.21 1hunA12 GLN 37 HA 0.02 0.12 0.60 -0.75 4.36 4.34 1hunA12 GLN 37 HB2 0.04 0.02 0.11 -0.04 2.15 2.29 1hunA12 GLN 37 HB3 0.03 0.05 -0.12 -0.04 2.02 1.94 1hunA12 GLN 37 HG2 0.02 -0.16 -0.34 -0.04 2.40 1.88 1hunA12 GLN 37 HG3 0.02 -0.02 -0.06 -0.04 2.39 2.29 1hunA12 GLN 37 HE21 0.03 -0.07 -0.08 -0.04 6.97 6.80 1hunA12 GLN 37 HE22 0.04 -0.02 -0.02 -0.04 7.69 7.65 1hunA12 PRO 38 HA -0.02 -0.03 0.42 -0.51 4.44 4.31 1hunA12 PRO 38 HB2 -0.04 -0.03 0.05 -0.04 2.28 2.21 1hunA12 PRO 38 HB3 -0.04 0.25 0.07 -0.04 2.02 2.26 1hunA12 PRO 38 HG2 -0.02 -0.02 -0.00 -0.04 2.03 1.95 1hunA12 PRO 38 HG3 -0.02 0.10 0.05 -0.04 2.03 2.13 1hunA12 PRO 38 HD2 -0.00 0.09 0.00 -0.04 3.68 3.73 1hunA12 PRO 38 HD3 -0.00 0.22 -0.03 -0.04 3.65 3.79 1hunA12 ALA 39 H -0.06 0.18 0.31 -0.55 8.40 8.28 1hunA12 ALA 39 HA -0.03 0.08 0.51 -0.75 4.34 4.15 1hunA12 ALA 39 HB3 0.13 0.06 -0.02 -0.04 1.41 1.54 1hunA12 VAL 40 H -0.10 0.36 0.32 -0.55 8.24 8.26 1hunA12 VAL 40 HA -0.17 0.14 0.94 -0.75 4.13 4.29 1hunA12 VAL 40 HB -0.31 -0.01 0.10 -0.04 2.12 1.87 1hunA12 VAL 40 HG13 -0.62 -0.01 -0.16 -0.04 0.97 0.14 1hunA12 VAL 40 HG23 -0.14 -0.00 -0.06 -0.04 0.95 0.71 1hunA12 VAL 41 H -0.17 0.61 0.37 -0.55 8.24 8.50 1hunA12 VAL 41 HA -0.01 0.25 0.93 -0.75 4.13 4.55 1hunA12 VAL 41 HB 0.14 0.02 0.14 -0.04 2.12 2.37 1hunA12 VAL 41 HG13 0.15 -0.04 -0.27 -0.04 0.97 0.76 1hunA12 VAL 41 HG23 -0.04 0.01 -0.27 -0.04 0.95 0.61 1hunA12 PHE 42 H 0.15 0.66 0.30 -0.55 8.34 8.89 1hunA12 PHE 42 HA 0.23 0.12 0.87 -0.75 4.62 5.08 1hunA12 PHE 42 HB2 0.19 -0.04 0.15 -0.04 3.15 3.41 1hunA12 PHE 42 HB3 0.18 0.11 -0.03 -0.04 3.06 3.28 1hunA12 PHE 42 HD2 0.25 0.08 -0.03 -0.04 7.28 7.54 1hunA12 PHE 42 HE2 -0.18 -0.03 -0.14 -0.04 7.38 6.99 1hunA12 PHE 42 HZ -0.11 0.08 0.02 -0.04 7.32 7.26 1hunA12 GLN 43 H 0.32 0.69 0.33 -0.55 8.47 9.26 1hunA12 GLN 43 HA 0.09 0.29 0.89 -0.75 4.36 4.88 1hunA12 GLN 43 HB2 0.12 -0.10 -0.10 -0.04 2.15 2.03 1hunA12 GLN 43 HB3 0.04 0.07 -0.00 -0.04 2.02 2.09 1hunA12 GLN 43 HG2 0.06 0.04 -0.13 -0.04 2.40 2.32 1hunA12 GLN 43 HG3 0.13 -0.09 -0.30 -0.04 2.39 2.09 1hunA12 GLN 43 HE21 -0.01 0.00 -0.05 -0.04 6.97 6.88 1hunA12 GLN 43 HE22 0.01 0.03 -0.07 -0.04 7.69 7.62 1hunA12 THR 44 H -0.06 0.16 0.02 -0.55 8.28 7.86 1hunA12 THR 44 HA -0.32 0.27 0.59 -0.75 4.39 4.19 1hunA12 THR 44 HB -2.10 0.05 0.16 -0.04 4.32 2.39 1hunA12 THR 44 HG23 -0.03 0.01 -0.13 -0.04 1.22 1.03 1hunA12 LYS 45 H -1.01 0.12 0.08 -0.55 8.42 7.05 1hunA12 LYS 45 HA -0.10 0.24 0.77 -0.75 4.32 4.48 1hunA12 LYS 45 HB2 0.00 0.02 0.00 -0.04 1.87 1.85 1hunA12 LYS 45 HB3 -0.01 0.04 0.06 -0.04 1.79 1.83 1hunA12 LYS 45 HG2 -0.10 0.03 -0.38 -0.04 1.46 0.97 1hunA12 LYS 45 HG3 -0.17 -0.06 -0.16 -0.04 1.46 1.04 1hunA12 LYS 45 HD2 0.05 0.02 -0.05 -0.04 1.69 1.67 1hunA12 LYS 45 HD3 0.00 0.01 -0.08 -0.04 1.68 1.57 1hunA12 LYS 45 HE2 0.01 -0.12 -0.33 -0.04 2.99 2.51 1hunA12 LYS 45 HE3 0.07 0.25 -0.30 -0.04 2.99 2.98 1hunA12 ARG 46 H -0.36 -0.03 -0.02 -0.55 8.46 7.50 1hunA12 ARG 46 HA 0.07 0.26 0.80 -0.75 4.34 4.71 1hunA12 ARG 46 HB2 0.30 -0.00 -0.07 -0.04 1.90 2.09 1hunA12 ARG 46 HB3 0.45 -0.02 0.16 -0.04 1.80 2.35 1hunA12 ARG 46 HG2 0.10 0.06 0.09 -0.04 1.67 1.87 1hunA12 ARG 46 HG3 0.12 -0.01 0.04 -0.04 1.67 1.78 1hunA12 ARG 46 HD2 0.15 -0.04 0.15 -0.04 3.22 3.44 1hunA12 ARG 46 HD3 0.10 0.03 0.02 -0.04 3.22 3.33 1hunA12 SER 47 H -0.02 0.23 -0.43 -0.55 8.46 7.69 1hunA12 SER 47 HA 0.07 0.13 0.39 -0.75 4.49 4.33 1hunA12 SER 47 HB2 0.10 0.04 0.11 -0.04 3.95 4.16 1hunA12 SER 47 HB3 0.19 0.15 -0.25 -0.04 3.93 3.99 1hunA12 LYS 48 H 0.04 0.12 -0.10 -0.55 8.42 7.93 1hunA12 LYS 48 HA 0.01 0.17 0.55 -0.75 4.32 4.28 1hunA12 LYS 48 HB2 0.04 -0.04 -0.07 -0.04 1.87 1.76 1hunA12 LYS 48 HB3 0.03 0.01 0.10 -0.04 1.79 1.88 1hunA12 LYS 48 HG2 0.01 0.01 0.09 -0.04 1.46 1.53 1hunA12 LYS 48 HG3 0.02 0.17 -0.10 -0.04 1.46 1.51 1hunA12 LYS 48 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 1hunA12 LYS 48 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1hunA12 LYS 48 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1hunA12 LYS 48 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 1hunA12 GLN 49 H 0.06 0.19 0.16 -0.55 8.47 8.33 1hunA12 GLN 49 HA 0.10 0.33 0.82 -0.75 4.36 4.86 1hunA12 GLN 49 HB2 0.06 -0.05 0.00 -0.04 2.15 2.13 1hunA12 GLN 49 HB3 0.11 -0.01 -0.15 -0.04 2.02 1.93 1hunA12 GLN 49 HG2 0.11 0.05 -0.19 -0.04 2.40 2.33 1hunA12 GLN 49 HG3 0.03 0.02 -0.31 -0.04 2.39 2.08 1hunA12 GLN 49 HE21 -0.12 0.02 -0.12 -0.04 6.97 6.71 1hunA12 GLN 49 HE22 -0.28 0.00 -0.09 -0.04 7.69 7.29 1hunA12 VAL 50 H 0.16 0.42 0.14 -0.55 8.24 8.41 1hunA12 VAL 50 HA 0.13 0.09 0.89 -0.75 4.13 4.48 1hunA12 VAL 50 HB 0.29 -0.01 0.16 -0.04 2.12 2.52 1hunA12 VAL 50 HG13 0.19 0.04 0.04 -0.04 0.97 1.20 1hunA12 VAL 50 HG23 0.17 0.07 -0.24 -0.04 0.95 0.90 1hunA12 CYS 51 H 0.08 0.10 0.15 -0.55 8.50 8.27 1hunA12 CYS 51 HA 0.06 0.23 0.63 -0.75 4.58 4.76 1hunA12 CYS 51 HB2 -0.08 -0.05 0.15 -0.04 2.97 2.95 1hunA12 CYS 51 HB3 0.03 0.10 0.12 -0.04 2.97 3.17 1hunA12 ALA 52 H 0.09 0.54 0.39 -0.55 8.40 8.87 1hunA12 ALA 52 HA 0.19 0.02 0.81 -0.75 4.34 4.62 1hunA12 ALA 52 HB3 0.08 0.01 -0.05 -0.04 1.41 1.41 1hunA12 ASP 53 H -0.24 0.12 0.10 -0.55 8.40 7.84 1hunA12 ASP 53 HA -0.71 0.21 0.50 -0.75 4.63 3.88 1hunA12 ASP 53 HB2 -0.34 -0.04 0.19 -0.04 2.71 2.47 1hunA12 ASP 53 HB3 -0.41 -0.05 0.06 -0.04 2.70 2.26 1hunA12 PRO 54 HA -0.24 0.06 0.32 -0.51 4.44 4.07 1hunA12 PRO 54 HB2 -0.12 0.06 -0.04 -0.04 2.28 2.14 1hunA12 PRO 54 HB3 -0.13 0.02 0.08 -0.04 2.02 1.95 1hunA12 PRO 54 HG2 -0.10 0.10 0.04 -0.04 2.03 2.02 1hunA12 PRO 54 HG3 -0.10 -0.00 0.08 -0.04 2.03 1.97 1hunA12 PRO 54 HD2 -0.21 0.10 0.26 -0.04 3.68 3.79 1hunA12 PRO 54 HD3 -0.15 0.26 0.47 -0.04 3.65 4.19 1hunA12 SER 55 H -0.23 -0.00 -0.76 -0.55 8.46 6.92 1hunA12 SER 55 HA -0.11 0.13 0.42 -0.75 4.49 4.17 1hunA12 SER 55 HB2 -0.09 0.01 0.04 -0.04 3.95 3.88 1hunA12 SER 55 HB3 -0.12 0.03 0.02 -0.04 3.93 3.82 1hunA12 GLU 56 H -0.27 0.44 -0.28 -0.55 8.60 7.95 1hunA12 GLU 56 HA -0.10 0.09 0.62 -0.75 4.29 4.15 1hunA12 GLU 56 HB2 -0.51 0.16 0.16 -0.04 2.09 1.87 1hunA12 GLU 56 HB3 -0.41 -0.13 0.02 -0.04 1.99 1.42 1hunA12 GLU 56 HG2 -0.08 -0.01 -0.05 -0.04 2.34 2.17 1hunA12 GLU 56 HG3 0.11 0.01 0.01 -0.04 2.34 2.42 1hunA12 SER 57 H -0.05 0.24 0.20 -0.55 8.46 8.31 1hunA12 SER 57 HA -0.07 0.12 0.34 -0.75 4.49 4.12 1hunA12 SER 57 HB2 0.03 0.03 0.01 -0.04 3.95 3.97 1hunA12 SER 57 HB3 -0.01 0.10 0.14 -0.04 3.93 4.12 1hunA12 TRP 58 H 0.12 0.10 -0.25 -0.55 7.97 7.39 1hunA12 TRP 58 HA 0.07 0.07 0.37 -0.75 4.62 4.38 1hunA12 TRP 58 HB2 -0.13 0.05 0.04 -0.04 3.23 3.15 1hunA12 TRP 58 HB3 -0.04 0.01 0.06 -0.04 3.23 3.22 1hunA12 TRP 58 HD1 -0.06 -0.00 -0.02 -0.04 7.22 7.09 1hunA12 TRP 58 HE1 -0.06 0.02 -0.06 -0.04 10.20 10.05 1hunA12 TRP 58 HE3 -1.15 -0.02 -0.30 -0.04 7.59 6.07 1hunA12 TRP 58 HZ2 -0.01 0.01 -0.08 -0.04 7.44 7.32 1hunA12 TRP 58 HZ3 -1.24 0.09 -0.07 -0.04 7.13 5.87 1hunA12 TRP 58 HH2 -0.05 0.06 -0.02 -0.04 7.19 7.13 1hunA12 VAL 59 H -0.99 0.34 -0.51 -0.55 8.24 6.53 1hunA12 VAL 59 HA -0.80 0.05 0.40 -0.75 4.13 3.02 1hunA12 VAL 59 HB -0.57 0.23 0.09 -0.04 2.12 1.82 1hunA12 VAL 59 HG13 -0.29 -0.01 -0.21 -0.04 0.97 0.42 1hunA12 VAL 59 HG23 -1.75 -0.01 -0.05 -0.04 0.95 -0.90 1hunA12 GLN 60 H -0.22 0.35 -0.09 -0.55 8.47 7.96 1hunA12 GLN 60 HA -0.04 0.04 0.40 -0.75 4.36 4.00 1hunA12 GLN 60 HB2 -0.09 0.08 0.09 -0.04 2.15 2.18 1hunA12 GLN 60 HB3 -0.05 0.05 0.10 -0.04 2.02 2.08 1hunA12 GLN 60 HG2 -0.02 -0.02 -0.14 -0.04 2.40 2.18 1hunA12 GLN 60 HG3 -0.02 -0.01 0.05 -0.04 2.39 2.37 1hunA12 GLN 60 HE21 -0.03 -0.00 -0.01 -0.04 6.97 6.89 1hunA12 GLN 60 HE22 -0.04 0.00 -0.02 -0.04 7.69 7.59 1hunA12 GLU 61 H 0.07 0.54 -0.24 -0.55 8.60 8.43 1hunA12 GLU 61 HA 0.11 0.04 0.42 -0.75 4.29 4.11 1hunA12 GLU 61 HB2 0.14 0.03 0.06 -0.04 2.09 2.27 1hunA12 GLU 61 HB3 0.37 0.04 0.11 -0.04 1.99 2.47 1hunA12 GLU 61 HG2 0.13 -0.01 -0.16 -0.04 2.34 2.26 1hunA12 GLU 61 HG3 0.08 -0.00 0.02 -0.04 2.34 2.40 1hunA12 TYR 62 H 0.51 0.58 -0.12 -0.55 8.29 8.70 1hunA12 TYR 62 HA 0.10 -0.00 0.39 -0.75 4.56 4.29 1hunA12 TYR 62 HB2 0.23 0.11 0.16 -0.04 3.06 3.52 1hunA12 TYR 62 HB3 0.07 0.00 -0.03 -0.04 2.98 2.98 1hunA12 TYR 62 HD2 0.05 0.01 0.02 -0.04 7.15 7.19 1hunA12 TYR 62 HE2 0.01 -0.00 -0.10 -0.04 6.85 6.72 1hunA12 VAL 63 H 0.19 0.43 -0.41 -0.55 8.24 7.90 1hunA12 VAL 63 HA -0.23 0.03 0.37 -0.75 4.13 3.55 1hunA12 VAL 63 HB 0.00 0.14 0.15 -0.04 2.12 2.37 1hunA12 VAL 63 HG13 -0.15 -0.01 -0.11 -0.04 0.97 0.66 1hunA12 VAL 63 HG23 -0.14 -0.00 -0.02 -0.04 0.95 0.75 1hunA12 TYR 64 H 0.17 0.46 -0.21 -0.55 8.29 8.15 1hunA12 TYR 64 HA -0.02 0.03 0.42 -0.75 4.56 4.23 1hunA12 TYR 64 HB2 -0.00 0.08 0.16 -0.04 3.06 3.26 1hunA12 TYR 64 HB3 0.00 0.06 0.14 -0.04 2.98 3.14 1hunA12 TYR 64 HD2 -0.01 0.00 -0.06 -0.04 7.15 7.05 1hunA12 TYR 64 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.77 1hunA12 ASP 65 H 0.11 0.57 -0.15 -0.55 8.40 8.38 1hunA12 ASP 65 HA -0.03 -0.04 0.39 -0.75 4.63 4.20 1hunA12 ASP 65 HB2 -0.07 0.11 0.15 -0.04 2.71 2.86 1hunA12 ASP 65 HB3 -0.08 -0.03 -0.00 -0.04 2.70 2.55 1hunA12 LEU 66 H -0.04 0.42 -0.42 -0.55 8.37 7.78 1hunA12 LEU 66 HA -0.00 0.04 0.38 -0.75 4.35 4.01 1hunA12 LEU 66 HB2 -0.21 0.10 0.14 -0.04 1.64 1.62 1hunA12 LEU 66 HB3 0.01 -0.05 -0.04 -0.04 1.64 1.52 1hunA12 LEU 66 HG 0.04 -0.01 -0.05 -0.04 1.64 1.58 1hunA12 LEU 66 HD13 0.10 -0.04 -0.21 -0.04 0.93 0.74 1hunA12 LEU 66 HD23 0.15 -0.00 -0.14 -0.04 0.89 0.86 1hunA12 GLU 67 H -0.12 0.33 -0.31 -0.55 8.60 7.95 1hunA12 GLU 67 HA -0.02 0.02 0.47 -0.75 4.29 4.01 1hunA12 GLU 67 HB2 -0.30 0.10 0.18 -0.04 2.09 2.02 1hunA12 GLU 67 HB3 -0.15 -0.08 0.06 -0.04 1.99 1.78 1hunA12 GLU 67 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 1hunA12 GLU 67 HG3 -0.07 0.21 0.05 -0.04 2.34 2.49 1hunA12 LEU 68 H -0.18 0.25 -0.42 -0.55 8.37 7.48 1hunA12 LEU 68 HA -0.13 0.04 0.47 -0.75 4.35 3.98 1hunA12 LEU 68 HB2 -0.10 0.12 0.22 -0.04 1.64 1.84 1hunA12 LEU 68 HB3 -0.07 -0.09 0.16 -0.04 1.64 1.60 1hunA12 LEU 68 HG -0.47 0.26 0.04 -0.04 1.64 1.42 1hunA12 LEU 68 HD13 -0.01 -0.04 -0.02 -0.04 0.93 0.83 1hunA12 LEU 68 HD23 -0.19 -0.01 -0.04 -0.04 0.89 0.60 1hunA12 ASN 69 H -0.05 0.05 0.05 -0.55 8.53 8.03 1hunA12 ASN 69 HA -0.02 0.18 0.48 -0.75 4.76 4.65 1hunA12 ASN 69 HB2 -0.02 -0.04 0.05 -0.04 2.88 2.83 1hunA12 ASN 69 HB3 -0.02 -0.01 0.10 -0.04 2.79 2.83 1hunA12 ASN 69 HD21 -0.01 0.05 0.02 -0.04 7.03 7.06 1hunA12 ASN 69 HD22 -0.00 -0.03 0.03 -0.04 7.74 7.69