============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 8 1.000 -7.598 -5.523 3.873 -99.200 -91.000 TYR 24 0.840 -11.713 -6.619 5.271 -99.200 -91.000 TRP 73 1.040 10.260 -1.908 6.716 -99.200 -91.000 TRP6 73 1.020 12.351 -0.881 6.267 -99.200 -91.000 HIS 75 0.900 6.794 -9.524 10.624 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtoA16 ASN 1 HA 0.04 -0.17 0.39 -0.75 4.76 4.28 2jtoA16 ASN 1 HB2 0.03 0.03 0.07 -0.04 2.88 2.96 2jtoA16 ASN 1 HB3 0.04 0.01 0.08 -0.04 2.79 2.88 2jtoA16 ASN 1 HD21 0.03 0.02 0.06 -0.04 7.03 7.10 2jtoA16 ASN 1 HD22 0.02 -0.00 0.01 -0.04 7.74 7.73 2jtoA16 GLU 2 H 0.08 0.28 0.03 -0.55 8.60 8.44 2jtoA16 GLU 2 HA 0.11 0.23 0.70 -0.75 4.29 4.57 2jtoA16 GLU 2 HB2 0.23 -0.11 -0.00 -0.04 2.09 2.17 2jtoA16 GLU 2 HB3 0.14 -0.02 0.07 -0.04 1.99 2.14 2jtoA16 GLU 2 HG2 0.07 0.26 0.20 -0.04 2.34 2.82 2jtoA16 GLU 2 HG3 0.04 0.07 0.16 -0.04 2.34 2.57 2jtoA16 CYS 3 H 0.12 0.09 -0.14 -0.55 8.50 8.02 2jtoA16 CYS 3 HA 0.03 0.07 0.29 -0.75 4.58 4.21 2jtoA16 CYS 3 HB2 0.04 0.04 -0.08 -0.04 2.97 2.94 2jtoA16 CYS 3 HB3 0.07 0.09 -0.23 -0.04 2.97 2.86 2jtoA16 VAL 4 H 0.07 0.15 -0.29 -0.55 8.24 7.63 2jtoA16 VAL 4 HA 0.05 0.10 0.34 -0.75 4.13 3.86 2jtoA16 VAL 4 HB 0.04 -0.04 0.03 -0.04 2.12 2.11 2jtoA16 VAL 4 HG13 0.04 0.03 -0.26 -0.04 0.97 0.74 2jtoA16 VAL 4 HG23 0.02 0.02 0.04 -0.04 0.95 0.99 2jtoA16 SER 5 H 0.10 0.20 -0.81 -0.55 8.46 7.40 2jtoA16 SER 5 HA 0.05 0.05 0.43 -0.75 4.49 4.26 2jtoA16 SER 5 HB2 0.09 0.02 0.21 -0.04 3.95 4.23 2jtoA16 SER 5 HB3 0.13 0.04 0.10 -0.04 3.93 4.16 2jtoA16 LYS 6 H 0.13 0.37 -0.10 -0.55 8.42 8.26 2jtoA16 LYS 6 HA 0.01 0.17 0.78 -0.75 4.32 4.53 2jtoA16 LYS 6 HB2 0.23 -0.04 0.06 -0.04 1.87 2.08 2jtoA16 LYS 6 HB3 -0.07 -0.03 0.06 -0.04 1.79 1.72 2jtoA16 LYS 6 HG2 0.45 -0.04 -0.02 -0.04 1.46 1.80 2jtoA16 LYS 6 HG3 0.19 0.07 -0.09 -0.04 1.46 1.58 2jtoA16 LYS 6 HD2 0.28 0.11 -0.04 -0.04 1.69 2.00 2jtoA16 LYS 6 HD3 0.56 -0.12 -0.08 -0.04 1.68 2.00 2jtoA16 LYS 6 HE2 0.40 -0.06 -0.07 -0.04 2.99 3.22 2jtoA16 LYS 6 HE3 0.38 -0.02 -0.05 -0.04 2.99 3.27 2jtoA16 GLY 7 H -0.02 0.15 -0.18 -0.55 8.43 7.84 2jtoA16 GLY 7 HA2 -0.06 0.07 0.29 -0.51 4.01 3.81 2jtoA16 GLY 7 HA3 -0.15 0.16 0.72 -0.51 4.01 4.23 2jtoA16 PHE 8 H 0.03 0.37 -0.02 -0.55 8.34 8.17 2jtoA16 PHE 8 HA -0.09 0.09 0.70 -0.75 4.62 4.57 2jtoA16 PHE 8 HB2 -0.19 -0.14 -0.02 -0.04 3.15 2.76 2jtoA16 PHE 8 HB3 -0.16 0.04 0.08 -0.04 3.06 2.98 2jtoA16 PHE 8 HD2 -0.29 0.03 0.15 -0.04 7.28 7.14 2jtoA16 PHE 8 HE2 -0.25 -0.03 -0.00 -0.04 7.38 7.06 2jtoA16 PHE 8 HZ -0.08 0.04 -0.03 -0.04 7.32 7.21 2jtoA16 GLY 9 H 0.17 0.30 0.19 -0.55 8.43 8.55 2jtoA16 GLY 9 HA2 0.04 0.18 0.91 -0.51 4.01 4.64 2jtoA16 GLY 9 HA3 0.04 0.08 0.23 -0.51 4.01 3.85 2jtoA16 CYS 10 H 0.03 0.21 0.13 -0.55 8.50 8.33 2jtoA16 CYS 10 HA 0.01 0.03 0.76 -0.75 4.58 4.63 2jtoA16 CYS 10 HB2 0.02 0.08 0.15 -0.04 2.97 3.17 2jtoA16 CYS 10 HB3 0.01 -0.15 0.02 -0.04 2.97 2.80 2jtoA16 LEU 11 H 0.00 0.65 0.36 -0.55 8.37 8.84 2jtoA16 LEU 11 HA 0.01 0.14 0.69 -0.75 4.35 4.43 2jtoA16 LEU 11 HB2 0.01 -0.03 -0.14 -0.04 1.64 1.44 2jtoA16 LEU 11 HB3 0.01 0.04 -0.04 -0.04 1.64 1.61 2jtoA16 LEU 11 HG 0.01 -0.04 -0.74 -0.04 1.64 0.83 2jtoA16 LEU 11 HD13 0.01 0.00 -0.18 -0.04 0.93 0.73 2jtoA16 LEU 11 HD23 0.01 0.03 0.07 -0.04 0.89 0.96 2jtoA16 PRO 12 HA 0.00 0.00 0.53 -0.51 4.44 4.47 2jtoA16 PRO 12 HB2 0.00 -0.06 0.03 -0.04 2.28 2.22 2jtoA16 PRO 12 HB3 0.00 0.09 0.13 -0.04 2.02 2.20 2jtoA16 PRO 12 HG2 0.00 -0.06 0.15 -0.04 2.03 2.08 2jtoA16 PRO 12 HG3 0.00 0.14 0.10 -0.04 2.03 2.23 2jtoA16 PRO 12 HD2 0.01 0.18 0.23 -0.04 3.68 4.05 2jtoA16 PRO 12 HD3 0.01 0.18 0.19 -0.04 3.65 3.98 2jtoA16 GLN 13 H 0.00 0.16 0.17 -0.55 8.47 8.26 2jtoA16 GLN 13 HA 0.00 0.17 0.28 -0.75 4.36 4.05 2jtoA16 GLN 13 HB2 0.00 -0.04 0.04 -0.04 2.15 2.12 2jtoA16 GLN 13 HB3 -0.00 0.07 0.04 -0.04 2.02 2.09 2jtoA16 GLN 13 HG2 -0.00 0.05 0.03 -0.04 2.40 2.44 2jtoA16 GLN 13 HG3 -0.00 -0.10 0.06 -0.04 2.39 2.31 2jtoA16 GLN 13 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 2jtoA16 GLN 13 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 2jtoA16 SER 14 H 0.00 -0.08 -0.57 -0.55 8.46 7.27 2jtoA16 SER 14 HA 0.00 0.08 0.42 -0.75 4.49 4.23 2jtoA16 SER 14 HB2 0.00 -0.05 0.05 -0.04 3.95 3.91 2jtoA16 SER 14 HB3 0.00 -0.02 -0.01 -0.04 3.93 3.86 2jtoA16 ASP 15 H 0.00 0.30 -0.12 -0.55 8.40 8.03 2jtoA16 ASP 15 HA 0.00 0.12 0.62 -0.75 4.63 4.62 2jtoA16 ASP 15 HB2 0.00 -0.09 0.08 -0.04 2.71 2.66 2jtoA16 ASP 15 HB3 0.00 -0.01 -0.01 -0.04 2.70 2.64 2jtoA16 CYS 16 H 0.00 0.45 -0.17 -0.55 8.50 8.24 2jtoA16 CYS 16 HA 0.01 0.14 0.65 -0.75 4.58 4.63 2jtoA16 CYS 16 HB2 0.00 -0.06 -0.24 -0.04 2.97 2.63 2jtoA16 CYS 16 HB3 0.00 -0.05 -0.22 -0.04 2.97 2.65 2jtoA16 PRO 17 HA 0.00 0.17 0.39 -0.51 4.44 4.49 2jtoA16 PRO 17 HB2 0.00 -0.17 0.04 -0.04 2.28 2.11 2jtoA16 PRO 17 HB3 0.00 0.15 0.11 -0.04 2.02 2.24 2jtoA16 PRO 17 HG2 0.01 -0.17 0.11 -0.04 2.03 1.93 2jtoA16 PRO 17 HG3 0.01 0.15 0.08 -0.04 2.03 2.22 2jtoA16 PRO 17 HD2 0.01 -0.00 0.21 -0.04 3.68 3.85 2jtoA16 PRO 17 HD3 0.01 0.38 0.25 -0.04 3.65 4.24 2jtoA16 GLN 18 H 0.00 0.22 0.20 -0.55 8.47 8.34 2jtoA16 GLN 18 HA -0.00 0.10 0.39 -0.75 4.36 4.09 2jtoA16 GLN 18 HB2 0.00 0.04 0.07 -0.04 2.15 2.22 2jtoA16 GLN 18 HB3 0.00 0.04 0.14 -0.04 2.02 2.16 2jtoA16 GLN 18 HG2 0.00 -0.09 0.08 -0.04 2.40 2.35 2jtoA16 GLN 18 HG3 0.00 0.03 0.02 -0.04 2.39 2.41 2jtoA16 GLN 18 HE21 0.00 -0.01 0.05 -0.04 6.97 6.97 2jtoA16 GLN 18 HE22 0.00 0.06 0.04 -0.04 7.69 7.75 2jtoA16 GLU 19 H 0.00 -0.05 -0.69 -0.55 8.60 7.32 2jtoA16 GLU 19 HA 0.01 0.18 0.64 -0.75 4.29 4.37 2jtoA16 GLU 19 HB2 0.01 0.04 0.06 -0.04 2.09 2.16 2jtoA16 GLU 19 HB3 0.01 -0.05 0.02 -0.04 1.99 1.93 2jtoA16 GLU 19 HG2 0.01 -0.08 -0.12 -0.04 2.34 2.10 2jtoA16 GLU 19 HG3 0.01 0.03 -0.26 -0.04 2.34 2.08 2jtoA16 ALA 20 H 0.00 0.34 -0.12 -0.55 8.40 8.08 2jtoA16 ALA 20 HA 0.01 0.14 0.76 -0.75 4.34 4.51 2jtoA16 ALA 20 HB3 0.01 -0.05 0.09 -0.04 1.41 1.43 2jtoA16 ARG 21 H -0.00 0.32 -0.06 -0.55 8.46 8.16 2jtoA16 ARG 21 HA -0.02 0.19 0.42 -0.75 4.34 4.17 2jtoA16 ARG 21 HB2 -0.00 0.07 0.06 -0.04 1.90 1.99 2jtoA16 ARG 21 HB3 -0.01 -0.01 -0.00 -0.04 1.80 1.74 2jtoA16 ARG 21 HG2 -0.00 -0.03 -0.13 -0.04 1.67 1.46 2jtoA16 ARG 21 HG3 -0.00 0.11 -0.28 -0.04 1.67 1.45 2jtoA16 ARG 21 HD2 -0.00 0.00 0.01 -0.04 3.22 3.19 2jtoA16 ARG 21 HD3 -0.00 -0.06 -0.01 -0.04 3.22 3.10 2jtoA16 LEU 22 H -0.05 0.56 0.28 -0.55 8.37 8.62 2jtoA16 LEU 22 HA -0.01 0.27 0.82 -0.75 4.35 4.68 2jtoA16 LEU 22 HB2 -0.17 -0.19 -0.08 -0.04 1.64 1.16 2jtoA16 LEU 22 HB3 0.04 -0.12 0.08 -0.04 1.64 1.61 2jtoA16 LEU 22 HG -0.15 0.30 -0.25 -0.04 1.64 1.51 2jtoA16 LEU 22 HD13 -0.99 -0.05 -0.25 -0.04 0.93 -0.40 2jtoA16 LEU 22 HD23 -0.05 0.02 -0.11 -0.04 0.89 0.70 2jtoA16 SER 23 H 0.08 0.21 0.06 -0.55 8.46 8.26 2jtoA16 SER 23 HA 0.01 0.15 0.87 -0.75 4.49 4.76 2jtoA16 SER 23 HB2 -0.04 0.03 0.05 -0.04 3.95 3.96 2jtoA16 SER 23 HB3 -0.03 0.03 0.19 -0.04 3.93 4.08 2jtoA16 TYR 24 H 0.21 0.08 -0.09 -0.55 8.29 7.94 2jtoA16 TYR 24 HA -0.06 0.21 0.48 -0.75 4.56 4.45 2jtoA16 TYR 24 HB2 -0.14 -0.10 -0.03 -0.04 3.06 2.75 2jtoA16 TYR 24 HB3 -0.04 -0.06 -0.12 -0.04 2.98 2.73 2jtoA16 TYR 24 HD2 -0.11 -0.11 -0.11 -0.04 7.15 6.78 2jtoA16 TYR 24 HE2 -0.03 0.06 -0.04 -0.04 6.85 6.80 2jtoA16 GLY 25 H 0.06 -0.04 -0.37 -0.55 8.43 7.53 2jtoA16 GLY 25 HA2 0.02 0.00 0.31 -0.51 4.01 3.83 2jtoA16 GLY 25 HA3 0.02 0.21 0.36 -0.51 4.01 4.10 2jtoA16 GLY 26 H 0.03 -0.04 0.09 -0.55 8.43 7.96 2jtoA16 GLY 26 HA2 0.03 0.27 0.34 -0.51 4.01 4.13 2jtoA16 GLY 26 HA3 0.05 -0.20 0.42 -0.51 4.01 3.77 2jtoA16 CYS 27 H 0.02 0.12 0.12 -0.55 8.50 8.21 2jtoA16 CYS 27 HA 0.02 0.23 0.79 -0.75 4.58 4.86 2jtoA16 CYS 27 HB2 0.00 -0.02 -0.24 -0.04 2.97 2.67 2jtoA16 CYS 27 HB3 0.01 -0.06 -0.19 -0.04 2.97 2.69 2jtoA16 SER 28 H 0.01 0.15 0.05 -0.55 8.46 8.12 2jtoA16 SER 28 HA 0.01 0.14 0.36 -0.75 4.49 4.25 2jtoA16 SER 28 HB2 0.01 0.07 0.02 -0.04 3.95 4.00 2jtoA16 SER 28 HB3 0.01 0.04 0.07 -0.04 3.93 4.02 2jtoA16 THR 29 H 0.01 -0.07 -0.24 -0.55 8.28 7.43 2jtoA16 THR 29 HA 0.00 0.27 0.88 -0.75 4.39 4.80 2jtoA16 THR 29 HB 0.00 -0.05 0.07 -0.04 4.32 4.30 2jtoA16 THR 29 HG23 0.00 0.01 -0.14 -0.04 1.22 1.05 2jtoA16 VAL 30 H 0.00 0.22 0.07 -0.55 8.24 7.98 2jtoA16 VAL 30 HA -0.00 0.12 0.71 -0.75 4.13 4.21 2jtoA16 VAL 30 HB -0.00 0.08 -0.09 -0.04 2.12 2.06 2jtoA16 VAL 30 HG13 -0.00 -0.05 0.02 -0.04 0.97 0.89 2jtoA16 VAL 30 HG23 -0.01 0.05 0.01 -0.04 0.95 0.96 2jtoA16 CYS 31 H -0.01 0.21 0.15 -0.55 8.50 8.29 2jtoA16 CYS 31 HA -0.03 0.04 0.64 -0.75 4.58 4.48 2jtoA16 CYS 31 HB2 -0.05 0.02 0.03 -0.04 2.97 2.94 2jtoA16 CYS 31 HB3 -0.19 0.10 -0.11 -0.04 2.97 2.73 2jtoA16 CYS 32 H -0.01 0.52 0.35 -0.55 8.50 8.81 2jtoA16 CYS 32 HA -0.02 0.21 0.71 -0.75 4.58 4.73 2jtoA16 CYS 32 HB2 0.01 -0.00 -0.06 -0.04 2.97 2.87 2jtoA16 CYS 32 HB3 0.03 -0.01 -0.10 -0.04 2.97 2.85 2jtoA16 ASP 33 H 0.02 0.23 0.09 -0.55 8.40 8.19 2jtoA16 ASP 33 HA 0.26 0.08 0.78 -0.75 4.63 5.00 2jtoA16 ASP 33 HB2 0.02 0.29 0.14 -0.04 2.71 3.12 2jtoA16 ASP 33 HB3 0.06 -0.04 0.25 -0.04 2.70 2.93 2jtoA16 LEU 34 H 0.22 0.26 0.22 -0.55 8.37 8.53 2jtoA16 LEU 34 HA 0.03 0.09 0.43 -0.75 4.35 4.15 2jtoA16 LEU 34 HB2 -0.05 0.08 0.07 -0.04 1.64 1.69 2jtoA16 LEU 34 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.56 2jtoA16 LEU 34 HG 0.09 -0.08 0.10 -0.04 1.64 1.70 2jtoA16 LEU 34 HD13 -0.05 0.05 -0.02 -0.04 0.93 0.86 2jtoA16 LEU 34 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 2jtoA16 SER 35 H 0.06 0.04 -0.13 -0.55 8.46 7.88 2jtoA16 SER 35 HA -0.00 0.12 0.49 -0.75 4.49 4.34 2jtoA16 SER 35 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.98 2jtoA16 SER 35 HB3 0.06 0.00 -0.04 -0.04 3.93 3.92 2jtoA16 LYS 36 H 0.06 -0.05 -0.35 -0.55 8.42 7.53 2jtoA16 LYS 36 HA 0.03 0.13 0.53 -0.75 4.32 4.25 2jtoA16 LYS 36 HB2 0.04 -0.01 0.09 -0.04 1.87 1.95 2jtoA16 LYS 36 HB3 0.03 0.02 -0.03 -0.04 1.79 1.76 2jtoA16 LYS 36 HG2 0.04 0.02 -0.05 -0.04 1.46 1.43 2jtoA16 LYS 36 HG3 0.07 -0.10 -0.00 -0.04 1.46 1.39 2jtoA16 LYS 36 HD2 0.03 0.11 0.03 -0.04 1.69 1.82 2jtoA16 LYS 36 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.63 2jtoA16 LYS 36 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.94 2jtoA16 LYS 36 HE3 0.05 -0.06 -0.00 -0.04 2.99 2.94 2jtoA16 LEU 37 H 0.03 0.30 -0.11 -0.55 8.37 8.04 2jtoA16 LEU 37 HA 0.01 0.04 0.47 -0.75 4.35 4.12 2jtoA16 LEU 37 HB2 0.02 -0.06 0.20 -0.04 1.64 1.76 2jtoA16 LEU 37 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.58 2jtoA16 LEU 37 HG 0.03 0.08 0.06 -0.04 1.64 1.76 2jtoA16 LEU 37 HD13 0.02 -0.04 -0.19 -0.04 0.93 0.68 2jtoA16 LEU 37 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 2jtoA16 THR 38 H 0.01 0.55 0.06 -0.55 8.28 8.35 2jtoA16 THR 38 HA -0.01 0.22 0.71 -0.75 4.39 4.56 2jtoA16 THR 38 HB -0.02 -0.26 0.21 -0.04 4.32 4.22 2jtoA16 THR 38 HG23 -0.01 0.01 -0.22 -0.04 1.22 0.96 2jtoA16 GLY 39 H -0.02 0.08 0.16 -0.55 8.43 8.10 2jtoA16 GLY 39 HA2 -0.02 0.27 0.90 -0.51 4.01 4.66 2jtoA16 GLY 39 HA3 -0.02 0.09 0.31 -0.51 4.01 3.89 2jtoA16 CYS 40 H -0.03 0.05 0.04 -0.55 8.50 8.01 2jtoA16 CYS 40 HA -0.07 0.11 0.19 -0.75 4.58 4.05 2jtoA16 CYS 40 HB2 -0.05 -0.02 0.08 -0.04 2.97 2.94 2jtoA16 CYS 40 HB3 -0.04 0.03 -0.05 -0.04 2.97 2.87 2jtoA16 LYS 41 H -0.03 0.08 -0.21 -0.55 8.42 7.70 2jtoA16 LYS 41 HA -0.02 0.33 0.43 -0.75 4.32 4.31 2jtoA16 LYS 41 HB2 -0.04 0.14 0.03 -0.04 1.87 1.96 2jtoA16 LYS 41 HB3 -0.03 -0.05 0.00 -0.04 1.79 1.68 2jtoA16 LYS 41 HG2 -0.05 -0.07 -0.16 -0.04 1.46 1.14 2jtoA16 LYS 41 HG3 -0.04 -0.16 -0.21 -0.04 1.46 1.01 2jtoA16 LYS 41 HD2 -0.09 -0.08 -0.21 -0.04 1.69 1.27 2jtoA16 LYS 41 HD3 -0.06 0.06 -0.67 -0.04 1.68 0.97 2jtoA16 LYS 41 HE2 -0.11 0.06 -0.02 -0.04 2.99 2.88 2jtoA16 LYS 41 HE3 -0.18 -0.08 -0.03 -0.04 2.99 2.65 2jtoA16 GLY 42 H -0.03 -0.00 -0.47 -0.55 8.43 7.38 2jtoA16 GLY 42 HA2 -0.02 0.07 0.39 -0.51 4.01 3.93 2jtoA16 GLY 42 HA3 -0.02 0.05 0.30 -0.51 4.01 3.84 2jtoA16 LYS 43 H -0.02 0.51 -0.23 -0.55 8.42 8.13 2jtoA16 LYS 43 HA 0.00 0.08 0.50 -0.75 4.32 4.14 2jtoA16 LYS 43 HB2 -0.05 0.04 0.02 -0.04 1.87 1.84 2jtoA16 LYS 43 HB3 -0.02 -0.03 0.14 -0.04 1.79 1.84 2jtoA16 LYS 43 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.37 2jtoA16 LYS 43 HG3 -0.03 0.18 0.05 -0.04 1.46 1.61 2jtoA16 LYS 43 HD2 -0.04 -0.03 -0.04 -0.04 1.69 1.53 2jtoA16 LYS 43 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 2jtoA16 LYS 43 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 2jtoA16 LYS 43 HE3 -0.03 -0.07 -0.06 -0.04 2.99 2.80 2jtoA16 GLY 44 H 0.01 0.33 -0.93 -0.55 8.43 7.30 2jtoA16 GLY 44 HA2 0.07 0.08 0.30 -0.51 4.01 3.95 2jtoA16 GLY 44 HA3 0.08 0.04 0.52 -0.51 4.01 4.14 2jtoA16 GLY 45 H -0.03 0.25 0.18 -0.55 8.43 8.28 2jtoA16 GLY 45 HA2 -0.27 -0.05 0.97 -0.51 4.01 4.16 2jtoA16 GLY 45 HA3 -0.19 0.06 0.35 -0.51 4.01 3.72 2jtoA16 GLU 46 H -0.27 0.75 0.24 -0.55 8.60 8.77 2jtoA16 GLU 46 HA 0.04 0.05 0.56 -0.75 4.29 4.18 2jtoA16 GLU 46 HB2 0.23 0.11 -0.25 -0.04 2.09 2.14 2jtoA16 GLU 46 HB3 0.53 -0.01 -0.13 -0.04 1.99 2.34 2jtoA16 GLU 46 HG2 0.15 0.23 -0.07 -0.04 2.34 2.60 2jtoA16 GLU 46 HG3 0.09 -0.08 0.10 -0.04 2.34 2.41 2jtoA16 CYS 47 H 0.05 0.14 0.10 -0.55 8.50 8.24 2jtoA16 CYS 47 HA -0.00 -0.01 0.55 -0.75 4.58 4.36 2jtoA16 CYS 47 HB2 0.01 -0.03 0.06 -0.04 2.97 2.98 2jtoA16 CYS 47 HB3 0.03 0.03 0.01 -0.04 2.97 3.00 2jtoA16 ASN 48 H 0.02 0.63 0.33 -0.55 8.53 8.97 2jtoA16 ASN 48 HA 0.09 0.17 0.86 -0.75 4.76 5.13 2jtoA16 ASN 48 HB2 0.08 0.03 0.02 -0.04 2.88 2.97 2jtoA16 ASN 48 HB3 0.13 0.03 -0.03 -0.04 2.79 2.88 2jtoA16 ASN 48 HD21 0.17 -0.10 -0.99 -0.04 7.03 6.07 2jtoA16 ASN 48 HD22 0.62 -0.04 -0.35 -0.04 7.74 7.94 2jtoA16 PRO 49 HA 0.02 0.14 0.55 -0.51 4.44 4.64 2jtoA16 PRO 49 HB2 0.02 -0.14 0.04 -0.04 2.28 2.17 2jtoA16 PRO 49 HB3 0.02 0.11 0.13 -0.04 2.02 2.25 2jtoA16 PRO 49 HG2 0.04 -0.04 0.04 -0.04 2.03 2.03 2jtoA16 PRO 49 HG3 0.03 0.10 0.06 -0.04 2.03 2.18 2jtoA16 PRO 49 HD2 0.08 0.12 0.22 -0.04 3.68 4.06 2jtoA16 PRO 49 HD3 0.05 0.20 0.17 -0.04 3.65 4.02 2jtoA16 LEU 50 H 0.01 0.26 0.14 -0.55 8.37 8.24 2jtoA16 LEU 50 HA 0.01 0.13 0.32 -0.75 4.35 4.06 2jtoA16 LEU 50 HB2 0.01 0.01 -0.01 -0.04 1.64 1.60 2jtoA16 LEU 50 HB3 0.01 0.03 0.07 -0.04 1.64 1.70 2jtoA16 LEU 50 HG 0.01 0.12 -0.08 -0.04 1.64 1.65 2jtoA16 LEU 50 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.87 2jtoA16 LEU 50 HD23 0.00 -0.02 -0.24 -0.04 0.89 0.59 2jtoA16 ASP 51 H 0.02 -0.05 -0.60 -0.55 8.40 7.22 2jtoA16 ASP 51 HA 0.02 0.13 0.53 -0.75 4.63 4.55 2jtoA16 ASP 51 HB2 0.02 -0.00 -0.05 -0.04 2.71 2.63 2jtoA16 ASP 51 HB3 0.01 0.02 0.06 -0.04 2.70 2.75 2jtoA16 ARG 52 H 0.04 0.47 -0.33 -0.55 8.46 8.08 2jtoA16 ARG 52 HA 0.05 0.09 0.74 -0.75 4.34 4.46 2jtoA16 ARG 52 HB2 0.07 -0.09 0.04 -0.04 1.90 1.88 2jtoA16 ARG 52 HB3 0.10 0.07 -0.07 -0.04 1.80 1.85 2jtoA16 ARG 52 HG2 0.21 -0.01 -0.08 -0.04 1.67 1.75 2jtoA16 ARG 52 HG3 0.16 0.03 -0.05 -0.04 1.67 1.76 2jtoA16 ARG 52 HD2 0.05 -0.04 -0.01 -0.04 3.22 3.18 2jtoA16 ARG 52 HD3 0.04 0.01 -0.00 -0.04 3.22 3.22 2jtoA16 GLN 53 H 0.08 0.14 0.12 -0.55 8.47 8.26 2jtoA16 GLN 53 HA 0.05 0.17 0.86 -0.75 4.36 4.69 2jtoA16 GLN 53 HB2 0.06 -0.02 0.14 -0.04 2.15 2.28 2jtoA16 GLN 53 HB3 0.04 -0.01 -0.01 -0.04 2.02 2.01 2jtoA16 GLN 53 HG2 0.03 0.09 -0.19 -0.04 2.40 2.29 2jtoA16 GLN 53 HG3 0.03 0.03 -0.06 -0.04 2.39 2.35 2jtoA16 GLN 53 HE21 0.02 0.05 -0.05 -0.04 6.97 6.94 2jtoA16 GLN 53 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 2jtoA16 CYS 54 H 0.03 0.32 0.15 -0.55 8.50 8.45 2jtoA16 CYS 54 HA 0.08 0.06 0.40 -0.75 4.58 4.36 2jtoA16 CYS 54 HB2 -0.34 -0.01 0.00 -0.04 2.97 2.57 2jtoA16 CYS 54 HB3 0.37 0.15 0.13 -0.04 2.97 3.57 2jtoA16 LYS 55 H -0.11 0.20 0.15 -0.55 8.42 8.11 2jtoA16 LYS 55 HA -0.07 0.07 0.67 -0.75 4.32 4.24 2jtoA16 LYS 55 HB2 -0.06 0.01 0.15 -0.04 1.87 1.93 2jtoA16 LYS 55 HB3 -0.13 0.01 0.18 -0.04 1.79 1.82 2jtoA16 LYS 55 HG2 -0.07 -0.01 -0.15 -0.04 1.46 1.18 2jtoA16 LYS 55 HG3 -0.04 0.01 0.02 -0.04 1.46 1.41 2jtoA16 LYS 55 HD2 -0.06 0.02 -0.02 -0.04 1.69 1.59 2jtoA16 LYS 55 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.55 2jtoA16 LYS 55 HE2 -0.02 0.00 0.02 -0.04 2.99 2.95 2jtoA16 LYS 55 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 2jtoA16 GLU 56 H -0.08 0.25 0.22 -0.55 8.60 8.45 2jtoA16 GLU 56 HA -0.14 0.23 1.00 -0.75 4.29 4.63 2jtoA16 GLU 56 HB2 -0.08 -0.02 -0.13 -0.04 2.09 1.82 2jtoA16 GLU 56 HB3 -0.12 0.00 -0.52 -0.04 1.99 1.31 2jtoA16 GLU 56 HG2 -0.05 -0.09 -0.04 -0.04 2.34 2.12 2jtoA16 GLU 56 HG3 -0.04 -0.02 -0.13 -0.04 2.34 2.10 2jtoA16 LEU 57 H -0.08 0.26 0.17 -0.55 8.37 8.16 2jtoA16 LEU 57 HA -0.04 0.16 0.74 -0.75 4.35 4.45 2jtoA16 LEU 57 HB2 -0.05 0.14 0.09 -0.04 1.64 1.77 2jtoA16 LEU 57 HB3 -0.05 -0.03 0.18 -0.04 1.64 1.69 2jtoA16 LEU 57 HG -0.03 -0.38 -0.09 -0.04 1.64 1.10 2jtoA16 LEU 57 HD13 -0.03 0.02 0.10 -0.04 0.93 0.98 2jtoA16 LEU 57 HD23 -0.03 0.05 -0.01 -0.04 0.89 0.87 2jtoA16 GLN 58 H -0.03 0.25 0.24 -0.55 8.47 8.38 2jtoA16 GLN 58 HA -0.02 0.12 0.37 -0.75 4.36 4.07 2jtoA16 GLN 58 HB2 -0.02 -0.03 0.16 -0.04 2.15 2.22 2jtoA16 GLN 58 HB3 -0.02 0.06 0.07 -0.04 2.02 2.09 2jtoA16 GLN 58 HG2 -0.02 0.00 0.16 -0.04 2.40 2.50 2jtoA16 GLN 58 HG3 -0.01 0.04 0.08 -0.04 2.39 2.45 2jtoA16 GLN 58 HE21 -0.03 0.08 0.03 -0.04 6.97 7.01 2jtoA16 GLN 58 HE22 -0.02 0.04 -0.02 -0.04 7.69 7.64 2jtoA16 ALA 59 H -0.02 0.06 -0.16 -0.55 8.40 7.73 2jtoA16 ALA 59 HA -0.02 0.15 0.46 -0.75 4.34 4.19 2jtoA16 ALA 59 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 2jtoA16 GLU 60 H -0.03 0.08 -0.36 -0.55 8.60 7.74 2jtoA16 GLU 60 HA -0.03 0.11 0.60 -0.75 4.29 4.22 2jtoA16 GLU 60 HB2 -0.05 -0.05 0.11 -0.04 2.09 2.06 2jtoA16 GLU 60 HB3 -0.06 0.12 0.12 -0.04 1.99 2.14 2jtoA16 GLU 60 HG2 -0.06 0.03 -0.04 -0.04 2.34 2.23 2jtoA16 GLU 60 HG3 -0.04 -0.05 0.11 -0.04 2.34 2.32 2jtoA16 SER 61 H -0.03 0.64 0.00 -0.55 8.46 8.53 2jtoA16 SER 61 HA -0.03 -0.21 0.42 -0.75 4.49 3.92 2jtoA16 SER 61 HB2 -0.02 0.14 0.13 -0.04 3.95 4.16 2jtoA16 SER 61 HB3 -0.02 0.14 0.17 -0.04 3.93 4.17 2jtoA16 ALA 62 H -0.02 0.23 -0.48 -0.55 8.40 7.58 2jtoA16 ALA 62 HA -0.01 0.05 0.31 -0.75 4.34 3.93 2jtoA16 ALA 62 HB3 -0.01 0.05 0.04 -0.04 1.41 1.45 2jtoA16 SER 63 H -0.02 0.40 -0.48 -0.55 8.46 7.81 2jtoA16 SER 63 HA -0.01 0.04 0.32 -0.75 4.49 4.09 2jtoA16 SER 63 HB2 -0.02 -0.04 0.14 -0.04 3.95 3.99 2jtoA16 SER 63 HB3 -0.01 -0.07 0.00 -0.04 3.93 3.81 2jtoA16 CYS 64 H -0.01 0.18 -0.09 -0.55 8.50 8.02 2jtoA16 CYS 64 HA -0.00 -0.01 0.34 -0.75 4.58 4.16 2jtoA16 CYS 64 HB2 -0.01 0.15 -0.07 -0.04 2.97 3.00 2jtoA16 CYS 64 HB3 -0.00 -0.02 -0.19 -0.04 2.97 2.72 2jtoA16 GLY 65 H -0.01 0.33 -0.32 -0.55 8.43 7.88 2jtoA16 GLY 65 HA2 -0.00 0.11 0.21 -0.51 4.01 3.81 2jtoA16 GLY 65 HA3 -0.00 0.14 0.88 -0.51 4.01 4.52 2jtoA16 LYS 66 H -0.00 0.16 0.13 -0.55 8.42 8.16 2jtoA16 LYS 66 HA -0.00 0.10 0.80 -0.75 4.32 4.46 2jtoA16 LYS 66 HB2 -0.00 -0.01 0.03 -0.04 1.87 1.86 2jtoA16 LYS 66 HB3 -0.00 0.01 0.08 -0.04 1.79 1.84 2jtoA16 LYS 66 HG2 0.00 -0.01 0.17 -0.04 1.46 1.59 2jtoA16 LYS 66 HG3 0.00 0.01 -0.03 -0.04 1.46 1.40 2jtoA16 LYS 66 HD2 0.00 -0.00 0.01 -0.04 1.69 1.65 2jtoA16 LYS 66 HD3 -0.00 0.00 0.03 -0.04 1.68 1.68 2jtoA16 LYS 66 HE2 0.00 0.01 0.05 -0.04 2.99 3.02 2jtoA16 LYS 66 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 2jtoA16 GLY 67 H -0.00 0.17 0.17 -0.55 8.43 8.22 2jtoA16 GLY 67 HA2 0.00 -0.01 0.32 -0.51 4.01 3.81 2jtoA16 GLY 67 HA3 0.00 0.16 0.68 -0.51 4.01 4.34 2jtoA16 GLN 68 H -0.00 0.25 -0.15 -0.55 8.47 8.02 2jtoA16 GLN 68 HA 0.01 0.05 0.68 -0.75 4.36 4.34 2jtoA16 GLN 68 HB2 0.00 0.04 -0.40 -0.04 2.15 1.75 2jtoA16 GLN 68 HB3 0.01 -0.04 -0.19 -0.04 2.02 1.75 2jtoA16 GLN 68 HG2 0.01 0.08 -0.75 -0.04 2.40 1.69 2jtoA16 GLN 68 HG3 0.01 0.04 -0.28 -0.04 2.39 2.11 2jtoA16 GLN 68 HE21 0.02 -0.02 -0.20 -0.04 6.97 6.73 2jtoA16 GLN 68 HE22 0.02 0.00 -0.17 -0.04 7.69 7.49 2jtoA16 LYS 69 H 0.00 0.75 0.21 -0.55 8.42 8.83 2jtoA16 LYS 69 HA -0.02 0.09 0.92 -0.75 4.32 4.56 2jtoA16 LYS 69 HB2 -0.00 0.13 -0.08 -0.04 1.87 1.87 2jtoA16 LYS 69 HB3 -0.03 -0.01 -0.14 -0.04 1.79 1.57 2jtoA16 LYS 69 HG2 -0.01 -0.05 -0.52 -0.04 1.46 0.85 2jtoA16 LYS 69 HG3 -0.00 0.04 -0.14 -0.04 1.46 1.32 2jtoA16 LYS 69 HD2 -0.02 0.02 -0.06 -0.04 1.69 1.58 2jtoA16 LYS 69 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.59 2jtoA16 LYS 69 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2jtoA16 LYS 69 HE3 -0.01 0.00 -0.06 -0.04 2.99 2.88 2jtoA16 CYS 70 H -0.04 0.12 0.05 -0.55 8.50 8.08 2jtoA16 CYS 70 HA -0.06 0.06 0.62 -0.75 4.58 4.45 2jtoA16 CYS 70 HB2 -0.04 0.04 -0.08 -0.04 2.97 2.84 2jtoA16 CYS 70 HB3 -0.08 -0.11 -0.03 -0.04 2.97 2.71 2jtoA16 CYS 71 H -0.16 0.54 0.34 -0.55 8.50 8.68 2jtoA16 CYS 71 HA -0.34 0.22 0.67 -0.75 4.58 4.38 2jtoA16 CYS 71 HB2 -0.42 0.07 -0.04 -0.04 2.97 2.54 2jtoA16 CYS 71 HB3 -1.05 -0.01 -0.05 -0.04 2.97 1.82 2jtoA16 VAL 72 H -0.69 0.34 0.24 -0.55 8.24 7.58 2jtoA16 VAL 72 HA -0.56 0.06 1.00 -0.75 4.13 3.88 2jtoA16 VAL 72 HB -0.24 -0.09 -0.06 -0.04 2.12 1.68 2jtoA16 VAL 72 HG13 -0.20 0.02 -0.00 -0.04 0.97 0.75 2jtoA16 VAL 72 HG23 -0.13 0.03 -0.14 -0.04 0.95 0.67 2jtoA16 TRP 73 H -0.21 0.46 0.18 -0.55 7.97 7.86 2jtoA16 TRP 73 HA -0.05 0.10 0.93 -0.75 4.62 4.85 2jtoA16 TRP 73 HB2 -0.12 0.19 0.06 -0.04 3.23 3.32 2jtoA16 TRP 73 HB3 -0.09 -0.07 0.18 -0.04 3.23 3.21 2jtoA16 TRP 73 HD1 -0.06 0.09 -0.17 -0.04 7.22 7.04 2jtoA16 TRP 73 HE1 -0.03 -0.01 -0.18 -0.04 10.20 9.94 2jtoA16 TRP 73 HE3 -0.03 0.00 0.10 -0.04 7.59 7.61 2jtoA16 TRP 73 HZ2 -0.02 0.00 -0.16 -0.04 7.44 7.23 2jtoA16 TRP 73 HZ3 -0.02 -0.02 0.06 -0.04 7.13 7.11 2jtoA16 TRP 73 HH2 -0.02 0.04 -0.10 -0.04 7.19 7.07 2jtoA16 LEU 74 H 0.19 0.16 0.23 -0.55 8.37 8.40 2jtoA16 LEU 74 HA 0.04 0.26 0.89 -0.75 4.35 4.80 2jtoA16 LEU 74 HB2 0.06 -0.09 0.11 -0.04 1.64 1.68 2jtoA16 LEU 74 HB3 0.06 0.08 -0.09 -0.04 1.64 1.65 2jtoA16 LEU 74 HG 0.05 -0.01 -0.11 -0.04 1.64 1.53 2jtoA16 LEU 74 HD13 0.05 0.00 -0.02 -0.04 0.93 0.91 2jtoA16 LEU 74 HD23 0.13 -0.00 0.01 -0.04 0.89 0.99 2jtoA16 HIS 75 H 0.14 0.15 0.08 -0.55 8.41 8.24 2jtoA16 HIS 75 HA 0.03 0.24 0.70 -0.75 4.63 4.85 2jtoA16 HIS 75 HB2 0.02 0.00 0.11 -0.04 3.26 3.36 2jtoA16 HIS 75 HB3 0.02 0.01 0.08 -0.04 3.20 3.27 2jtoA16 HIS 75 HD2 0.03 0.03 -0.03 -0.04 6.97 6.95 2jtoA16 HIS 75 HE1 0.02 0.00 -0.03 -0.04 7.75 7.70