============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 23 1.000 1.835 -3.644 -5.240 -99.200 -91.000 HIS 52 0.900 -4.621 6.356 -11.278 -99.200 -91.000 HIS 61 0.900 4.493 7.222 -7.672 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2crlA12 GLY 1 HA2 0.00 0.03 0.18 -0.51 4.01 3.71 2crlA12 GLY 1 HA3 0.00 -0.06 0.14 -0.51 4.01 3.59 2crlA12 SER 2 H 0.00 0.18 0.08 -0.55 8.46 8.18 2crlA12 SER 2 HA 0.00 -0.05 0.31 -0.75 4.49 3.99 2crlA12 SER 2 HB2 0.00 -0.01 -0.03 -0.04 3.95 3.87 2crlA12 SER 2 HB3 0.00 0.14 -0.04 -0.04 3.93 3.99 2crlA12 SER 3 H 0.00 -0.03 -0.42 -0.55 8.46 7.46 2crlA12 SER 3 HA 0.00 0.11 0.34 -0.75 4.49 4.18 2crlA12 SER 3 HB2 0.00 -0.05 0.05 -0.04 3.95 3.91 2crlA12 SER 3 HB3 0.00 -0.09 0.05 -0.04 3.93 3.85 2crlA12 GLY 4 H 0.00 -0.09 -0.19 -0.55 8.43 7.60 2crlA12 GLY 4 HA2 0.00 -0.06 0.31 -0.51 4.01 3.74 2crlA12 GLY 4 HA3 0.00 0.16 0.35 -0.51 4.01 4.01 2crlA12 SER 5 H 0.00 0.21 0.20 -0.55 8.46 8.32 2crlA12 SER 5 HA 0.00 0.15 0.54 -0.75 4.49 4.42 2crlA12 SER 5 HB2 0.00 0.04 -0.33 -0.04 3.95 3.62 2crlA12 SER 5 HB3 0.00 -0.01 -0.08 -0.04 3.93 3.79 2crlA12 SER 6 H 0.00 0.17 0.17 -0.55 8.46 8.25 2crlA12 SER 6 HA 0.00 0.20 0.95 -0.75 4.49 4.88 2crlA12 SER 6 HB2 0.00 0.02 0.02 -0.04 3.95 3.94 2crlA12 SER 6 HB3 0.00 -0.00 0.16 -0.04 3.93 4.04 2crlA12 GLY 7 H 0.00 0.13 0.17 -0.55 8.43 8.18 2crlA12 GLY 7 HA2 0.00 0.15 0.85 -0.51 4.01 4.50 2crlA12 GLY 7 HA3 0.00 0.05 0.33 -0.51 4.01 3.88 2crlA12 MET 8 H 0.00 0.12 0.18 -0.55 8.47 8.22 2crlA12 MET 8 HA 0.00 0.22 0.86 -0.75 4.52 4.84 2crlA12 MET 8 HB2 0.00 -0.01 0.07 -0.04 2.15 2.17 2crlA12 MET 8 HB3 0.00 -0.04 0.06 -0.04 2.03 2.01 2crlA12 MET 8 HG2 0.00 0.04 -0.04 -0.04 2.63 2.59 2crlA12 MET 8 HG3 0.00 -0.00 -0.17 -0.04 2.56 2.34 2crlA12 MET 8 HE3 0.00 0.01 -0.03 -0.04 2.10 2.04 2crlA12 ALA 9 H 0.00 0.20 0.08 -0.55 8.40 8.13 2crlA12 ALA 9 HA 0.00 0.03 0.47 -0.75 4.34 4.09 2crlA12 ALA 9 HB3 0.00 0.01 -0.12 -0.04 1.41 1.26 2crlA12 SER 10 H 0.00 0.24 0.15 -0.55 8.46 8.31 2crlA12 SER 10 HA 0.00 0.15 0.85 -0.75 4.49 4.74 2crlA12 SER 10 HB2 0.00 -0.01 -0.15 -0.04 3.95 3.76 2crlA12 SER 10 HB3 0.00 -0.01 0.03 -0.04 3.93 3.91 2crlA12 ASP 11 H 0.00 0.22 0.18 -0.55 8.40 8.26 2crlA12 ASP 11 HA 0.00 0.19 0.83 -0.75 4.63 4.90 2crlA12 ASP 11 HB2 0.00 0.04 0.10 -0.04 2.71 2.80 2crlA12 ASP 11 HB3 0.00 0.03 -0.12 -0.04 2.70 2.57 2crlA12 SER 12 H 0.00 0.20 0.18 -0.55 8.46 8.29 2crlA12 SER 12 HA 0.00 0.14 0.99 -0.75 4.49 4.87 2crlA12 SER 12 HB2 0.00 0.00 0.08 -0.04 3.95 4.00 2crlA12 SER 12 HB3 0.00 -0.02 -0.02 -0.04 3.93 3.85 2crlA12 GLY 13 H 0.00 0.08 0.12 -0.55 8.43 8.09 2crlA12 GLY 13 HA2 0.00 0.09 0.36 -0.51 4.01 3.96 2crlA12 GLY 13 HA3 0.00 0.02 0.32 -0.51 4.01 3.84 2crlA12 ASN 14 H 0.00 0.15 0.11 -0.55 8.53 8.25 2crlA12 ASN 14 HA 0.00 0.19 0.95 -0.75 4.76 5.15 2crlA12 ASN 14 HB2 0.00 0.06 -0.03 -0.04 2.88 2.87 2crlA12 ASN 14 HB3 0.00 0.05 -0.01 -0.04 2.79 2.79 2crlA12 ASN 14 HD21 0.00 0.03 -0.00 -0.04 7.03 7.02 2crlA12 ASN 14 HD22 0.00 -0.00 0.02 -0.04 7.74 7.72 2crlA12 GLN 15 H 0.00 0.19 0.07 -0.55 8.47 8.19 2crlA12 GLN 15 HA 0.00 0.02 0.50 -0.75 4.36 4.13 2crlA12 GLN 15 HB2 0.01 0.02 0.17 -0.04 2.15 2.30 2crlA12 GLN 15 HB3 0.01 0.02 0.03 -0.04 2.02 2.03 2crlA12 GLN 15 HG2 0.00 -0.00 -0.04 -0.04 2.40 2.33 2crlA12 GLN 15 HG3 0.00 0.02 -0.00 -0.04 2.39 2.37 2crlA12 GLN 15 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 2crlA12 GLN 15 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 2crlA12 GLY 16 H 0.00 0.15 0.10 -0.55 8.43 8.13 2crlA12 GLY 16 HA2 0.01 0.12 0.59 -0.51 4.01 4.22 2crlA12 GLY 16 HA3 0.01 0.05 0.33 -0.51 4.01 3.88 2crlA12 THR 17 H 0.01 0.29 0.08 -0.55 8.28 8.11 2crlA12 THR 17 HA 0.01 0.16 0.89 -0.75 4.39 4.69 2crlA12 THR 17 HB 0.00 0.02 -0.10 -0.04 4.32 4.21 2crlA12 THR 17 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 2crlA12 LEU 18 H 0.01 0.17 0.09 -0.55 8.37 8.10 2crlA12 LEU 18 HA 0.02 0.23 0.66 -0.75 4.35 4.51 2crlA12 LEU 18 HB2 0.02 -0.01 0.00 -0.04 1.64 1.62 2crlA12 LEU 18 HB3 0.03 -0.01 0.05 -0.04 1.64 1.67 2crlA12 LEU 18 HG 0.04 -0.09 -0.55 -0.04 1.64 1.00 2crlA12 LEU 18 HD13 0.04 0.01 -0.08 -0.04 0.93 0.86 2crlA12 LEU 18 HD23 0.08 -0.01 -0.40 -0.04 0.89 0.52 2crlA12 CYS 19 H -0.00 0.51 0.32 -0.55 8.50 8.78 2crlA12 CYS 19 HA -0.04 0.19 0.92 -0.75 4.58 4.89 2crlA12 CYS 19 HB2 -0.02 0.06 -0.13 -0.04 2.97 2.84 2crlA12 CYS 19 HB3 -0.03 -0.02 -0.04 -0.04 2.97 2.84 2crlA12 THR 20 H -0.13 0.14 0.14 -0.55 8.28 7.89 2crlA12 THR 20 HA -0.35 0.22 0.79 -0.75 4.39 4.30 2crlA12 THR 20 HB -0.22 -0.03 0.19 -0.04 4.32 4.22 2crlA12 THR 20 HG23 -0.32 -0.00 -0.19 -0.04 1.22 0.67 2crlA12 LEU 21 H -0.02 0.54 0.23 -0.55 8.37 8.57 2crlA12 LEU 21 HA -0.11 0.00 0.64 -0.75 4.35 4.13 2crlA12 LEU 21 HB2 0.36 0.02 0.20 -0.04 1.64 2.17 2crlA12 LEU 21 HB3 0.03 -0.02 0.02 -0.04 1.64 1.63 2crlA12 LEU 21 HG 0.04 0.09 0.08 -0.04 1.64 1.82 2crlA12 LEU 21 HD13 0.18 0.05 0.03 -0.04 0.93 1.15 2crlA12 LEU 21 HD23 0.03 -0.03 0.02 -0.04 0.89 0.86 2crlA12 GLU 22 H -0.20 0.28 0.26 -0.55 8.60 8.39 2crlA12 GLU 22 HA -0.00 0.11 0.79 -0.75 4.29 4.44 2crlA12 GLU 22 HB2 -0.13 0.33 0.36 -0.04 2.09 2.61 2crlA12 GLU 22 HB3 -0.09 -0.02 0.08 -0.04 1.99 1.92 2crlA12 GLU 22 HG2 -0.04 -0.00 0.00 -0.04 2.34 2.26 2crlA12 GLU 22 HG3 -0.04 -0.04 -0.09 -0.04 2.34 2.13 2crlA12 PHE 23 H 0.17 0.55 0.29 -0.55 8.34 8.80 2crlA12 PHE 23 HA 0.00 0.09 0.92 -0.75 4.62 4.88 2crlA12 PHE 23 HB2 0.02 0.23 0.03 -0.04 3.15 3.38 2crlA12 PHE 23 HB3 0.01 -0.09 -0.17 -0.04 3.06 2.77 2crlA12 PHE 23 HD2 0.01 0.09 -0.34 -0.04 7.28 6.99 2crlA12 PHE 23 HE2 -0.00 -0.00 -0.09 -0.04 7.38 7.25 2crlA12 PHE 23 HZ -0.00 -0.11 -0.07 -0.04 7.32 7.09 2crlA12 ALA 24 H 0.20 0.28 0.11 -0.55 8.40 8.44 2crlA12 ALA 24 HA 0.07 0.23 1.17 -0.75 4.34 5.06 2crlA12 ALA 24 HB3 0.04 0.04 0.13 -0.04 1.41 1.58 2crlA12 VAL 25 H 0.07 0.24 0.09 -0.55 8.24 8.09 2crlA12 VAL 25 HA 0.04 0.35 1.03 -0.75 4.13 4.79 2crlA12 VAL 25 HB 0.04 -0.03 -0.16 -0.04 2.12 1.93 2crlA12 VAL 25 HG13 0.01 0.03 -0.20 -0.04 0.97 0.77 2crlA12 VAL 25 HG23 0.04 -0.03 -0.27 -0.04 0.95 0.64 2crlA12 GLN 26 H 0.02 0.22 0.17 -0.55 8.47 8.34 2crlA12 GLN 26 HA 0.02 0.14 0.73 -0.75 4.36 4.49 2crlA12 GLN 26 HB2 0.02 0.01 0.13 -0.04 2.15 2.27 2crlA12 GLN 26 HB3 0.01 -0.04 0.17 -0.04 2.02 2.12 2crlA12 GLN 26 HG2 0.01 0.01 -0.08 -0.04 2.40 2.30 2crlA12 GLN 26 HG3 0.01 0.04 0.05 -0.04 2.39 2.45 2crlA12 GLN 26 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 2crlA12 GLN 26 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.64 2crlA12 MET 27 H 0.02 0.25 0.20 -0.55 8.47 8.40 2crlA12 MET 27 HA 0.01 0.15 0.86 -0.75 4.52 4.79 2crlA12 MET 27 HB2 0.02 0.06 -0.04 -0.04 2.15 2.15 2crlA12 MET 27 HB3 0.01 -0.10 -0.07 -0.04 2.03 1.83 2crlA12 MET 27 HG2 0.01 -0.01 -0.28 -0.04 2.63 2.31 2crlA12 MET 27 HG3 0.02 0.02 -0.56 -0.04 2.56 1.99 2crlA12 MET 27 HE3 0.05 0.06 -0.26 -0.04 2.10 1.90 2crlA12 THR 28 H 0.01 0.01 0.14 -0.55 8.28 7.88 2crlA12 THR 28 HA 0.01 0.28 0.96 -0.75 4.39 4.88 2crlA12 THR 28 HB 0.00 0.04 0.03 -0.04 4.32 4.36 2crlA12 THR 28 HG23 0.01 0.05 -0.12 -0.04 1.22 1.12 2crlA12 CYS 29 H 0.00 -0.00 0.18 -0.55 8.50 8.13 2crlA12 CYS 29 HA 0.00 0.32 0.83 -0.75 4.58 4.98 2crlA12 CYS 29 HB2 0.00 -0.05 0.05 -0.04 2.97 2.94 2crlA12 CYS 29 HB3 0.00 -0.11 0.20 -0.04 2.97 3.01 2crlA12 GLN 30 H 0.00 0.23 0.14 -0.55 8.47 8.29 2crlA12 GLN 30 HA -0.00 0.10 0.35 -0.75 4.36 4.06 2crlA12 GLN 30 HB2 -0.00 0.06 0.17 -0.04 2.15 2.34 2crlA12 GLN 30 HB3 -0.00 -0.04 0.14 -0.04 2.02 2.07 2crlA12 GLN 30 HG2 -0.01 0.06 0.02 -0.04 2.40 2.43 2crlA12 GLN 30 HG3 -0.01 -0.01 -0.11 -0.04 2.39 2.22 2crlA12 GLN 30 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 2crlA12 GLN 30 HE22 -0.01 0.03 0.01 -0.04 7.69 7.68 2crlA12 SER 31 H -0.00 0.11 -0.13 -0.55 8.46 7.90 2crlA12 SER 31 HA -0.00 0.08 0.34 -0.75 4.49 4.16 2crlA12 SER 31 HB2 -0.00 0.08 0.10 -0.04 3.95 4.08 2crlA12 SER 31 HB3 -0.00 -0.10 0.08 -0.04 3.93 3.87 2crlA12 CYS 32 H 0.00 0.04 -0.12 -0.55 8.50 7.88 2crlA12 CYS 32 HA 0.00 0.07 0.35 -0.75 4.58 4.25 2crlA12 CYS 32 HB2 0.00 0.06 0.17 -0.04 2.97 3.17 2crlA12 CYS 32 HB3 0.01 0.09 -0.01 -0.04 2.97 3.02 2crlA12 VAL 33 H 0.00 0.41 -0.50 -0.55 8.24 7.60 2crlA12 VAL 33 HA 0.00 0.01 0.42 -0.75 4.13 3.80 2crlA12 VAL 33 HB -0.01 0.09 0.17 -0.04 2.12 2.34 2crlA12 VAL 33 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.81 2crlA12 VAL 33 HG23 0.00 -0.06 -0.07 -0.04 0.95 0.79 2crlA12 ASP 34 H -0.00 0.47 0.13 -0.55 8.40 8.45 2crlA12 ASP 34 HA -0.01 -0.01 0.38 -0.75 4.63 4.25 2crlA12 ASP 34 HB2 -0.00 0.07 0.18 -0.04 2.71 2.92 2crlA12 ASP 34 HB3 -0.01 0.00 -0.01 -0.04 2.70 2.65 2crlA12 ALA 35 H -0.00 0.46 -0.35 -0.55 8.40 7.96 2crlA12 ALA 35 HA -0.01 0.05 0.41 -0.75 4.34 4.04 2crlA12 ALA 35 HB3 -0.01 0.04 0.04 -0.04 1.41 1.44 2crlA12 VAL 36 H -0.00 0.49 -0.00 -0.55 8.24 8.18 2crlA12 VAL 36 HA -0.01 0.05 0.30 -0.75 4.13 3.71 2crlA12 VAL 36 HB 0.00 0.06 0.09 -0.04 2.12 2.23 2crlA12 VAL 36 HG13 0.01 -0.03 -0.16 -0.04 0.97 0.75 2crlA12 VAL 36 HG23 0.00 0.03 -0.02 -0.04 0.95 0.92 2crlA12 ARG 37 H -0.00 0.50 -0.42 -0.55 8.46 7.98 2crlA12 ARG 37 HA -0.00 0.03 0.35 -0.75 4.34 3.96 2crlA12 ARG 37 HB2 -0.01 0.07 0.13 -0.04 1.90 2.05 2crlA12 ARG 37 HB3 -0.01 -0.04 -0.03 -0.04 1.80 1.67 2crlA12 ARG 37 HG2 -0.01 -0.03 -0.04 -0.04 1.67 1.54 2crlA12 ARG 37 HG3 -0.01 0.17 0.01 -0.04 1.67 1.80 2crlA12 ARG 37 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 2crlA12 ARG 37 HD3 -0.03 -0.06 -0.01 -0.04 3.22 3.08 2crlA12 LYS 38 H -0.01 0.62 0.06 -0.55 8.42 8.54 2crlA12 LYS 38 HA -0.01 -0.03 0.39 -0.75 4.32 3.92 2crlA12 LYS 38 HB2 -0.01 -0.07 0.15 -0.04 1.87 1.90 2crlA12 LYS 38 HB3 -0.01 0.11 0.22 -0.04 1.79 2.08 2crlA12 LYS 38 HG2 -0.01 -0.01 0.00 -0.04 1.46 1.41 2crlA12 LYS 38 HG3 -0.01 -0.07 -0.01 -0.04 1.46 1.33 2crlA12 LYS 38 HD2 -0.01 -0.01 -0.08 -0.04 1.69 1.55 2crlA12 LYS 38 HD3 -0.01 0.07 -0.71 -0.04 1.68 0.99 2crlA12 LYS 38 HE2 -0.01 -0.03 -0.07 -0.04 2.99 2.85 2crlA12 LYS 38 HE3 -0.01 -0.05 -0.05 -0.04 2.99 2.84 2crlA12 SER 39 H -0.01 0.66 -0.40 -0.55 8.46 8.17 2crlA12 SER 39 HA -0.01 -0.01 0.34 -0.75 4.49 4.06 2crlA12 SER 39 HB2 -0.02 -0.00 0.03 -0.04 3.95 3.92 2crlA12 SER 39 HB3 -0.01 0.05 0.01 -0.04 3.93 3.93 2crlA12 LEU 40 H -0.01 0.45 -0.45 -0.55 8.37 7.82 2crlA12 LEU 40 HA -0.00 0.14 0.76 -0.75 4.35 4.49 2crlA12 LEU 40 HB2 0.00 0.05 0.02 -0.04 1.64 1.67 2crlA12 LEU 40 HB3 0.01 -0.13 0.11 -0.04 1.64 1.59 2crlA12 LEU 40 HG -0.02 0.03 -0.56 -0.04 1.64 1.05 2crlA12 LEU 40 HD13 -0.03 -0.03 -0.14 -0.04 0.93 0.69 2crlA12 LEU 40 HD23 -0.02 -0.03 -0.10 -0.04 0.89 0.71 2crlA12 GLN 41 H -0.00 0.34 -0.24 -0.55 8.47 8.02 2crlA12 GLN 41 HA -0.00 -0.04 0.56 -0.75 4.36 4.13 2crlA12 GLN 41 HB2 -0.01 0.03 -0.36 -0.04 2.15 1.77 2crlA12 GLN 41 HB3 -0.01 0.04 0.11 -0.04 2.02 2.13 2crlA12 GLN 41 HG2 -0.01 0.00 -0.15 -0.04 2.40 2.20 2crlA12 GLN 41 HG3 -0.01 -0.05 -0.09 -0.04 2.39 2.20 2crlA12 GLN 41 HE21 -0.01 -0.02 -0.08 -0.04 6.97 6.81 2crlA12 GLN 41 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 2crlA12 GLY 42 H -0.00 0.14 0.08 -0.55 8.43 8.11 2crlA12 GLY 42 HA2 0.00 0.07 0.21 -0.51 4.01 3.78 2crlA12 GLY 42 HA3 -0.00 -0.00 0.31 -0.51 4.01 3.80 2crlA12 VAL 43 H 0.00 0.11 -0.57 -0.55 8.24 7.23 2crlA12 VAL 43 HA 0.00 0.12 0.62 -0.75 4.13 4.11 2crlA12 VAL 43 HB 0.00 -0.05 -0.05 -0.04 2.12 1.97 2crlA12 VAL 43 HG13 -0.00 0.03 -0.04 -0.04 0.97 0.91 2crlA12 VAL 43 HG23 -0.00 0.08 -0.28 -0.04 0.95 0.71 2crlA12 ALA 44 H 0.00 0.13 0.13 -0.55 8.40 8.11 2crlA12 ALA 44 HA 0.01 0.03 0.33 -0.75 4.34 3.94 2crlA12 ALA 44 HB3 0.00 0.01 0.08 -0.04 1.41 1.47 2crlA12 GLY 45 H 0.01 0.13 0.11 -0.55 8.43 8.13 2crlA12 GLY 45 HA2 0.01 -0.03 0.40 -0.51 4.01 3.88 2crlA12 GLY 45 HA3 0.01 0.06 0.52 -0.51 4.01 4.09 2crlA12 VAL 46 H 0.01 0.68 -0.72 -0.55 8.24 7.66 2crlA12 VAL 46 HA 0.04 -0.08 0.56 -0.75 4.13 3.90 2crlA12 VAL 46 HB 0.01 0.09 0.06 -0.04 2.12 2.25 2crlA12 VAL 46 HG13 0.03 0.03 -0.08 -0.04 0.97 0.92 2crlA12 VAL 46 HG23 0.02 -0.04 -0.02 -0.04 0.95 0.87 2crlA12 GLN 47 H 0.06 0.67 0.52 -0.55 8.47 9.17 2crlA12 GLN 47 HA 0.02 0.18 0.93 -0.75 4.36 4.74 2crlA12 GLN 47 HB2 0.02 -0.04 0.08 -0.04 2.15 2.17 2crlA12 GLN 47 HB3 0.04 0.01 0.01 -0.04 2.02 2.04 2crlA12 GLN 47 HG2 0.11 0.16 0.01 -0.04 2.40 2.65 2crlA12 GLN 47 HG3 0.04 -0.02 -0.32 -0.04 2.39 2.04 2crlA12 GLN 47 HE21 0.13 -0.04 -0.10 -0.04 6.97 6.92 2crlA12 GLN 47 HE22 0.09 -0.00 -0.08 -0.04 7.69 7.65 2crlA12 ASP 48 H 0.06 0.38 0.39 -0.55 8.40 8.68 2crlA12 ASP 48 HA -0.04 0.14 0.59 -0.75 4.63 4.57 2crlA12 ASP 48 HB2 -0.20 -0.06 -0.06 -0.04 2.71 2.35 2crlA12 ASP 48 HB3 -0.31 -0.05 -0.01 -0.04 2.70 2.28 2crlA12 VAL 49 H -0.05 0.22 0.10 -0.55 8.24 7.96 2crlA12 VAL 49 HA 0.10 0.10 0.86 -0.75 4.13 4.43 2crlA12 VAL 49 HB 0.04 0.11 -0.02 -0.04 2.12 2.21 2crlA12 VAL 49 HG13 -0.00 -0.01 -0.05 -0.04 0.97 0.87 2crlA12 VAL 49 HG23 0.03 0.04 -0.22 -0.04 0.95 0.76 2crlA12 GLU 50 H 0.13 0.32 0.08 -0.55 8.60 8.59 2crlA12 GLU 50 HA -0.04 0.16 0.91 -0.75 4.29 4.57 2crlA12 GLU 50 HB2 0.24 -0.06 0.14 -0.04 2.09 2.37 2crlA12 GLU 50 HB3 0.09 0.03 -0.02 -0.04 1.99 2.04 2crlA12 GLU 50 HG2 -0.06 0.05 -0.21 -0.04 2.34 2.08 2crlA12 GLU 50 HG3 0.02 -0.04 -0.11 -0.04 2.34 2.17 2crlA12 VAL 51 H -0.08 0.24 0.11 -0.55 8.24 7.96 2crlA12 VAL 51 HA 0.08 0.17 1.01 -0.75 4.13 4.63 2crlA12 VAL 51 HB 0.01 0.05 -0.09 -0.04 2.12 2.05 2crlA12 VAL 51 HG13 -0.04 -0.01 0.08 -0.04 0.97 0.96 2crlA12 VAL 51 HG23 0.02 0.01 -0.16 -0.04 0.95 0.78 2crlA12 HIS 52 H 0.22 0.70 0.24 -0.55 8.41 9.03 2crlA12 HIS 52 HA 0.02 0.11 0.93 -0.75 4.63 4.93 2crlA12 HIS 52 HB2 0.02 0.03 0.12 -0.04 3.26 3.39 2crlA12 HIS 52 HB3 0.02 -0.12 0.03 -0.04 3.20 3.08 2crlA12 HIS 52 HD2 0.04 0.13 -0.26 -0.04 6.97 6.84 2crlA12 HIS 52 HE1 0.02 0.03 -0.07 -0.04 7.75 7.69 2crlA12 LEU 53 H 0.04 0.21 0.15 -0.55 8.37 8.22 2crlA12 LEU 53 HA 0.04 0.19 0.56 -0.75 4.35 4.40 2crlA12 LEU 53 HB2 0.02 0.03 -0.05 -0.04 1.64 1.59 2crlA12 LEU 53 HB3 0.02 -0.02 0.06 -0.04 1.64 1.66 2crlA12 LEU 53 HG 0.02 0.06 -0.16 -0.04 1.64 1.52 2crlA12 LEU 53 HD13 0.01 0.02 -0.27 -0.04 0.93 0.65 2crlA12 LEU 53 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 2crlA12 GLU 54 H 0.07 0.02 -0.01 -0.55 8.60 8.13 2crlA12 GLU 54 HA 0.03 0.15 0.43 -0.75 4.29 4.14 2crlA12 GLU 54 HB2 0.07 -0.06 0.07 -0.04 2.09 2.13 2crlA12 GLU 54 HB3 0.03 0.08 0.02 -0.04 1.99 2.08 2crlA12 GLU 54 HG2 0.04 -0.10 0.09 -0.04 2.34 2.33 2crlA12 GLU 54 HG3 0.04 0.05 0.04 -0.04 2.34 2.43 2crlA12 ASP 55 H 0.08 -0.01 -0.30 -0.55 8.40 7.62 2crlA12 ASP 55 HA 0.02 0.27 0.77 -0.75 4.63 4.93 2crlA12 ASP 55 HB2 -0.00 -0.09 0.03 -0.04 2.71 2.61 2crlA12 ASP 55 HB3 -0.01 0.05 0.13 -0.04 2.70 2.83 2crlA12 GLN 56 H 0.04 0.20 -0.74 -0.55 8.47 7.43 2crlA12 GLN 56 HA 0.04 0.01 0.37 -0.75 4.36 4.03 2crlA12 GLN 56 HB2 0.03 0.03 -0.09 -0.04 2.15 2.08 2crlA12 GLN 56 HB3 0.03 0.10 0.25 -0.04 2.02 2.36 2crlA12 GLN 56 HG2 0.02 0.04 -0.13 -0.04 2.40 2.29 2crlA12 GLN 56 HG3 0.02 -0.03 -0.04 -0.04 2.39 2.30 2crlA12 GLN 56 HE21 0.03 0.27 0.17 -0.04 6.97 7.40 2crlA12 GLN 56 HE22 0.02 -0.08 0.02 -0.04 7.69 7.61 2crlA12 MET 57 H 0.08 0.07 -0.43 -0.55 8.47 7.65 2crlA12 MET 57 HA 0.06 0.23 1.12 -0.75 4.52 5.17 2crlA12 MET 57 HB2 -0.01 -0.16 0.02 -0.04 2.15 1.95 2crlA12 MET 57 HB3 0.01 -0.07 0.01 -0.04 2.03 1.94 2crlA12 MET 57 HG2 -0.00 0.35 -0.04 -0.04 2.63 2.90 2crlA12 MET 57 HG3 -0.04 -0.11 -0.00 -0.04 2.56 2.36 2crlA12 MET 57 HE3 -0.02 -0.09 -0.13 -0.04 2.10 1.82 2crlA12 VAL 58 H 0.11 0.71 0.28 -0.55 8.24 8.79 2crlA12 VAL 58 HA 0.15 0.12 0.97 -0.75 4.13 4.61 2crlA12 VAL 58 HB 0.11 -0.08 -0.04 -0.04 2.12 2.07 2crlA12 VAL 58 HG13 0.07 0.01 -0.26 -0.04 0.97 0.75 2crlA12 VAL 58 HG23 0.06 0.06 -0.28 -0.04 0.95 0.76 2crlA12 LEU 59 H 0.19 0.78 0.33 -0.55 8.37 9.13 2crlA12 LEU 59 HA 0.17 0.38 1.06 -0.75 4.35 5.20 2crlA12 LEU 59 HB2 0.25 -0.12 0.06 -0.04 1.64 1.79 2crlA12 LEU 59 HB3 0.10 -0.01 -0.07 -0.04 1.64 1.62 2crlA12 LEU 59 HG 0.20 0.04 0.00 -0.04 1.64 1.83 2crlA12 LEU 59 HD13 0.04 0.00 -0.08 -0.04 0.93 0.85 2crlA12 LEU 59 HD23 0.07 0.01 -0.26 -0.04 0.89 0.67 2crlA12 VAL 60 H 0.15 0.43 0.23 -0.55 8.24 8.50 2crlA12 VAL 60 HA 0.17 0.19 1.04 -0.75 4.13 4.77 2crlA12 VAL 60 HB 0.13 -0.08 0.16 -0.04 2.12 2.29 2crlA12 VAL 60 HG13 0.06 0.03 -0.11 -0.04 0.97 0.91 2crlA12 VAL 60 HG23 0.05 0.00 -0.34 -0.04 0.95 0.63 2crlA12 HIS 61 H 0.33 0.60 0.22 -0.55 8.41 9.01 2crlA12 HIS 61 HA 0.04 0.23 0.80 -0.75 4.63 4.94 2crlA12 HIS 61 HB2 0.02 -0.07 0.25 -0.04 3.26 3.43 2crlA12 HIS 61 HB3 0.02 0.04 -0.01 -0.04 3.20 3.21 2crlA12 HIS 61 HD2 0.02 0.05 -0.10 -0.04 6.97 6.89 2crlA12 HIS 61 HE1 0.06 0.00 -0.12 -0.04 7.75 7.64 2crlA12 THR 62 H 0.05 0.53 0.43 -0.55 8.28 8.74 2crlA12 THR 62 HA 0.05 0.22 0.85 -0.75 4.39 4.76 2crlA12 THR 62 HB 0.05 0.04 -0.19 -0.04 4.32 4.17 2crlA12 THR 62 HG23 0.05 0.01 -0.04 -0.04 1.22 1.20 2crlA12 THR 63 H 0.03 0.37 0.15 -0.55 8.28 8.28 2crlA12 THR 63 HA 0.02 0.22 0.63 -0.75 4.39 4.51 2crlA12 THR 63 HB 0.01 -0.06 0.01 -0.04 4.32 4.25 2crlA12 THR 63 HG23 0.02 0.02 -0.09 -0.04 1.22 1.13 2crlA12 LEU 64 H 0.03 -0.04 -0.31 -0.55 8.37 7.51 2crlA12 LEU 64 HA 0.02 0.17 0.63 -0.75 4.35 4.41 2crlA12 LEU 64 HB2 0.02 -0.03 -0.08 -0.04 1.64 1.51 2crlA12 LEU 64 HB3 0.02 0.04 0.05 -0.04 1.64 1.70 2crlA12 LEU 64 HG 0.02 -0.13 -0.02 -0.04 1.64 1.47 2crlA12 LEU 64 HD13 0.01 0.04 -0.06 -0.04 0.93 0.88 2crlA12 LEU 64 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80 2crlA12 PRO 65 HA 0.03 0.11 0.44 -0.51 4.44 4.51 2crlA12 PRO 65 HB2 0.03 -0.08 -0.01 -0.04 2.28 2.17 2crlA12 PRO 65 HB3 0.02 0.11 0.11 -0.04 2.02 2.21 2crlA12 PRO 65 HG2 0.02 -0.08 0.08 -0.04 2.03 2.01 2crlA12 PRO 65 HG3 0.01 0.11 0.08 -0.04 2.03 2.20 2crlA12 PRO 65 HD2 0.02 0.09 0.21 -0.04 3.68 3.96 2crlA12 PRO 65 HD3 0.01 0.24 0.22 -0.04 3.65 4.08 2crlA12 SER 66 H 0.05 0.20 0.16 -0.55 8.46 8.33 2crlA12 SER 66 HA 0.20 0.08 0.35 -0.75 4.49 4.37 2crlA12 SER 66 HB2 0.24 0.05 0.01 -0.04 3.95 4.21 2crlA12 SER 66 HB3 0.08 0.05 0.14 -0.04 3.93 4.16 2crlA12 GLN 67 H 0.07 0.12 -0.13 -0.55 8.47 7.98 2crlA12 GLN 67 HA 0.05 0.03 0.30 -0.75 4.36 3.99 2crlA12 GLN 67 HB2 0.02 0.06 0.02 -0.04 2.15 2.21 2crlA12 GLN 67 HB3 0.03 0.00 0.08 -0.04 2.02 2.09 2crlA12 GLN 67 HG2 0.03 -0.16 -0.13 -0.04 2.40 2.10 2crlA12 GLN 67 HG3 0.02 0.11 -0.21 -0.04 2.39 2.27 2crlA12 GLN 67 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 2crlA12 GLN 67 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 2crlA12 GLU 68 H 0.03 0.28 -0.58 -0.55 8.60 7.79 2crlA12 GLU 68 HA 0.00 0.03 0.42 -0.75 4.29 3.98 2crlA12 GLU 68 HB2 0.01 -0.08 0.10 -0.04 2.09 2.08 2crlA12 GLU 68 HB3 0.02 0.01 0.01 -0.04 1.99 1.99 2crlA12 GLU 68 HG2 0.00 0.02 -0.12 -0.04 2.34 2.19 2crlA12 GLU 68 HG3 0.00 -0.00 0.03 -0.04 2.34 2.33 2crlA12 VAL 69 H 0.02 0.34 -0.02 -0.55 8.24 8.03 2crlA12 VAL 69 HA -0.05 0.07 0.39 -0.75 4.13 3.79 2crlA12 VAL 69 HB 0.04 -0.05 0.10 -0.04 2.12 2.17 2crlA12 VAL 69 HG13 -0.11 -0.01 -0.17 -0.04 0.97 0.64 2crlA12 VAL 69 HG23 0.04 0.01 -0.08 -0.04 0.95 0.88 2crlA12 GLN 70 H -0.07 0.58 -0.04 -0.55 8.47 8.39 2crlA12 GLN 70 HA -0.64 -0.02 0.24 -0.75 4.36 3.19 2crlA12 GLN 70 HB2 0.10 -0.09 -0.08 -0.04 2.15 2.05 2crlA12 GLN 70 HB3 0.00 0.07 -0.05 -0.04 2.02 2.00 2crlA12 GLN 70 HG2 -0.02 0.05 -0.23 -0.04 2.40 2.15 2crlA12 GLN 70 HG3 -0.06 -0.00 -0.01 -0.04 2.39 2.27 2crlA12 GLN 70 HE21 0.12 0.19 0.08 -0.04 6.97 7.31 2crlA12 GLN 70 HE22 0.12 -0.03 0.04 -0.04 7.69 7.78 2crlA12 ALA 71 H -0.06 0.42 -0.42 -0.55 8.40 7.80 2crlA12 ALA 71 HA -0.05 -0.01 0.43 -0.75 4.34 3.96 2crlA12 ALA 71 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 2crlA12 LEU 72 H -0.06 0.43 -0.03 -0.55 8.37 8.15 2crlA12 LEU 72 HA -0.04 -0.01 0.37 -0.75 4.35 3.92 2crlA12 LEU 72 HB2 -0.06 0.07 0.16 -0.04 1.64 1.76 2crlA12 LEU 72 HB3 -0.04 0.02 0.03 -0.04 1.64 1.61 2crlA12 LEU 72 HG -0.03 0.13 0.14 -0.04 1.64 1.84 2crlA12 LEU 72 HD13 -0.02 -0.04 -0.13 -0.04 0.93 0.71 2crlA12 LEU 72 HD23 -0.02 -0.01 0.03 -0.04 0.89 0.85 2crlA12 LEU 73 H -0.14 0.50 -0.55 -0.55 8.37 7.63 2crlA12 LEU 73 HA -0.08 0.07 0.43 -0.75 4.35 4.02 2crlA12 LEU 73 HB2 -0.27 0.22 0.07 -0.04 1.64 1.62 2crlA12 LEU 73 HB3 -0.15 -0.08 -0.15 -0.04 1.64 1.21 2crlA12 LEU 73 HG -0.18 0.03 -0.20 -0.04 1.64 1.25 2crlA12 LEU 73 HD13 -0.61 -0.04 -0.25 -0.04 0.93 -0.02 2crlA12 LEU 73 HD23 -0.08 -0.00 -0.15 -0.04 0.89 0.62 2crlA12 GLU 74 H -0.09 0.48 0.05 -0.55 8.60 8.50 2crlA12 GLU 74 HA -0.04 0.29 0.45 -0.75 4.29 4.24 2crlA12 GLU 74 HB2 -0.04 0.11 0.19 -0.04 2.09 2.31 2crlA12 GLU 74 HB3 -0.02 -0.04 0.06 -0.04 1.99 1.94 2crlA12 GLU 74 HG2 -0.03 -0.09 0.16 -0.04 2.34 2.33 2crlA12 GLU 74 HG3 -0.06 0.13 0.09 -0.04 2.34 2.46 2crlA12 GLY 75 H -0.04 0.39 -0.54 -0.55 8.43 7.70 2crlA12 GLY 75 HA2 -0.02 -0.01 0.32 -0.51 4.01 3.80 2crlA12 GLY 75 HA3 -0.02 0.08 0.24 -0.51 4.01 3.79 2crlA12 THR 76 H -0.03 0.46 -0.57 -0.55 8.28 7.59 2crlA12 THR 76 HA -0.01 0.04 0.39 -0.75 4.39 4.06 2crlA12 THR 76 HB -0.01 -0.12 0.04 -0.04 4.32 4.18 2crlA12 THR 76 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.15 2crlA12 GLY 77 H -0.02 0.66 -0.42 -0.55 8.43 8.11 2crlA12 GLY 77 HA2 -0.01 0.01 0.30 -0.51 4.01 3.80 2crlA12 GLY 77 HA3 -0.01 0.11 0.83 -0.51 4.01 4.44 2crlA12 ARG 78 H -0.01 0.06 -0.25 -0.55 8.46 7.70 2crlA12 ARG 78 HA -0.00 0.16 0.75 -0.75 4.34 4.49 2crlA12 ARG 78 HB2 -0.01 0.00 -0.05 -0.04 1.90 1.81 2crlA12 ARG 78 HB3 0.00 -0.04 0.11 -0.04 1.80 1.83 2crlA12 ARG 78 HG2 0.00 0.01 -0.02 -0.04 1.67 1.63 2crlA12 ARG 78 HG3 -0.00 0.00 -0.13 -0.04 1.67 1.50 2crlA12 ARG 78 HD2 0.00 -0.10 -0.02 -0.04 3.22 3.06 2crlA12 ARG 78 HD3 0.01 0.09 0.05 -0.04 3.22 3.32 2crlA12 GLN 79 H 0.00 0.11 0.18 -0.55 8.47 8.22 2crlA12 GLN 79 HA -0.00 0.19 0.86 -0.75 4.36 4.64 2crlA12 GLN 79 HB2 0.01 0.05 0.02 -0.04 2.15 2.18 2crlA12 GLN 79 HB3 0.01 -0.03 0.11 -0.04 2.02 2.07 2crlA12 GLN 79 HG2 0.02 -0.01 -0.07 -0.04 2.40 2.29 2crlA12 GLN 79 HG3 0.03 0.03 -0.27 -0.04 2.39 2.13 2crlA12 GLN 79 HE21 0.03 0.09 -0.03 -0.04 6.97 7.02 2crlA12 GLN 79 HE22 0.02 -0.01 0.02 -0.04 7.69 7.67 2crlA12 ALA 80 H 0.00 0.21 0.11 -0.55 8.40 8.17 2crlA12 ALA 80 HA 0.05 0.26 0.80 -0.75 4.34 4.70 2crlA12 ALA 80 HB3 -0.09 0.01 -0.12 -0.04 1.41 1.17 2crlA12 VAL 81 H 0.12 0.68 0.19 -0.55 8.24 8.67 2crlA12 VAL 81 HA 0.11 0.15 0.90 -0.75 4.13 4.54 2crlA12 VAL 81 HB 0.06 0.07 0.23 -0.04 2.12 2.43 2crlA12 VAL 81 HG13 0.03 0.00 -0.16 -0.04 0.97 0.80 2crlA12 VAL 81 HG23 0.04 0.02 -0.07 -0.04 0.95 0.90 2crlA12 LEU 82 H 0.15 0.20 0.12 -0.55 8.37 8.30 2crlA12 LEU 82 HA -0.45 0.06 0.57 -0.75 4.35 3.78 2crlA12 LEU 82 HB2 -0.12 -0.03 0.04 -0.04 1.64 1.48 2crlA12 LEU 82 HB3 -0.05 0.02 0.14 -0.04 1.64 1.71 2crlA12 LEU 82 HG -0.27 0.05 -0.44 -0.04 1.64 0.94 2crlA12 LEU 82 HD13 -0.97 0.01 -0.14 -0.04 0.93 -0.21 2crlA12 LEU 82 HD23 -0.10 -0.01 -0.06 -0.04 0.89 0.68 2crlA12 LYS 83 H -0.21 0.47 0.36 -0.55 8.42 8.48 2crlA12 LYS 83 HA -0.06 0.12 0.62 -0.75 4.32 4.25 2crlA12 LYS 83 HB2 -0.09 -0.05 0.11 -0.04 1.87 1.79 2crlA12 LYS 83 HB3 -0.06 -0.01 0.00 -0.04 1.79 1.68 2crlA12 LYS 83 HG2 -0.03 0.10 -0.09 -0.04 1.46 1.40 2crlA12 LYS 83 HG3 -0.03 -0.00 -0.13 -0.04 1.46 1.26 2crlA12 LYS 83 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 2crlA12 LYS 83 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 2crlA12 LYS 83 HE2 -0.02 0.03 -0.23 -0.04 2.99 2.73 2crlA12 LYS 83 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.87 2crlA12 GLY 84 H -0.18 0.25 0.18 -0.55 8.43 8.14 2crlA12 GLY 84 HA2 -0.10 0.10 0.52 -0.51 4.01 4.01 2crlA12 GLY 84 HA3 -0.08 0.06 0.28 -0.51 4.01 3.76 2crlA12 MET 85 H -0.10 0.26 0.13 -0.55 8.47 8.21 2crlA12 MET 85 HA -0.11 0.16 1.04 -0.75 4.52 4.86 2crlA12 MET 85 HB2 -0.08 0.00 0.02 -0.04 2.15 2.06 2crlA12 MET 85 HB3 -0.17 -0.04 -0.01 -0.04 2.03 1.77 2crlA12 MET 85 HG2 -0.08 -0.03 0.01 -0.04 2.63 2.48 2crlA12 MET 85 HG3 -0.08 0.01 0.12 -0.04 2.56 2.57 2crlA12 MET 85 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 2crlA12 GLY 86 H -0.07 0.12 0.13 -0.55 8.43 8.07 2crlA12 GLY 86 HA2 -0.04 0.01 0.34 -0.51 4.01 3.81 2crlA12 GLY 86 HA3 -0.04 0.14 0.58 -0.51 4.01 4.18 2crlA12 SER 87 H -0.05 -0.01 0.08 -0.55 8.46 7.93 2crlA12 SER 87 HA -0.03 0.23 0.58 -0.75 4.49 4.51 2crlA12 SER 87 HB2 -0.03 -0.02 0.07 -0.04 3.95 3.93 2crlA12 SER 87 HB3 -0.04 0.04 -0.04 -0.04 3.93 3.85 2crlA12 GLY 88 H -0.02 0.14 0.10 -0.55 8.43 8.11 2crlA12 GLY 88 HA2 -0.01 0.03 0.33 -0.51 4.01 3.84 2crlA12 GLY 88 HA3 -0.01 0.06 0.64 -0.51 4.01 4.19 2crlA12 GLN 89 H -0.01 0.15 0.16 -0.55 8.47 8.22 2crlA12 GLN 89 HA -0.01 0.01 0.28 -0.75 4.36 3.88 2crlA12 GLN 89 HB2 -0.01 0.01 -0.16 -0.04 2.15 1.95 2crlA12 GLN 89 HB3 -0.01 0.14 -0.05 -0.04 2.02 2.06 2crlA12 GLN 89 HG2 -0.01 0.01 0.03 -0.04 2.40 2.39 2crlA12 GLN 89 HG3 -0.01 -0.02 0.11 -0.04 2.39 2.43 2crlA12 GLN 89 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.88 2crlA12 GLN 89 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.64 2crlA12 LEU 90 H -0.01 -0.02 -0.41 -0.55 8.37 7.38 2crlA12 LEU 90 HA -0.01 0.19 0.76 -0.75 4.35 4.54 2crlA12 LEU 90 HB2 -0.01 -0.08 0.09 -0.04 1.64 1.61 2crlA12 LEU 90 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.58 2crlA12 LEU 90 HG -0.01 0.27 -0.14 -0.04 1.64 1.72 2crlA12 LEU 90 HD13 -0.01 -0.03 0.01 -0.04 0.93 0.86 2crlA12 LEU 90 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 2crlA12 GLN 91 H -0.00 0.32 0.16 -0.55 8.47 8.39 2crlA12 GLN 91 HA -0.00 0.14 0.94 -0.75 4.36 4.68 2crlA12 GLN 91 HB2 -0.00 0.03 0.03 -0.04 2.15 2.16 2crlA12 GLN 91 HB3 -0.00 0.08 -0.01 -0.04 2.02 2.05 2crlA12 GLN 91 HG2 -0.00 0.02 -0.08 -0.04 2.40 2.30 2crlA12 GLN 91 HG3 -0.00 -0.08 -0.41 -0.04 2.39 1.86 2crlA12 GLN 91 HE21 -0.00 0.03 -0.05 -0.04 6.97 6.91 2crlA12 GLN 91 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 2crlA12 ASN 92 H -0.00 0.14 0.16 -0.55 8.53 8.28 2crlA12 ASN 92 HA -0.00 0.20 0.84 -0.75 4.76 5.04 2crlA12 ASN 92 HB2 -0.00 0.03 0.10 -0.04 2.88 2.97 2crlA12 ASN 92 HB3 -0.00 -0.15 0.11 -0.04 2.79 2.71 2crlA12 ASN 92 HD21 -0.00 -0.04 0.02 -0.04 7.03 6.97 2crlA12 ASN 92 HD22 -0.00 0.03 -0.02 -0.04 7.74 7.71 2crlA12 SER 93 H -0.00 0.15 0.18 -0.55 8.46 8.24 2crlA12 SER 93 HA -0.00 0.21 0.87 -0.75 4.49 4.81 2crlA12 SER 93 HB2 -0.00 0.03 0.12 -0.04 3.95 4.06 2crlA12 SER 93 HB3 -0.00 0.01 -0.03 -0.04 3.93 3.87 2crlA12 GLY 94 H -0.00 -0.08 -0.02 -0.55 8.43 7.78 2crlA12 GLY 94 HA2 -0.00 0.02 0.31 -0.51 4.01 3.83 2crlA12 GLY 94 HA3 -0.00 0.04 0.32 -0.51 4.01 3.86 2crlA12 PRO 95 HA -0.00 0.10 0.42 -0.51 4.44 4.45 2crlA12 PRO 95 HB2 -0.00 0.01 0.00 -0.04 2.28 2.25 2crlA12 PRO 95 HB3 -0.00 0.04 0.11 -0.04 2.02 2.12 2crlA12 PRO 95 HG2 -0.00 -0.03 0.10 -0.04 2.03 2.06 2crlA12 PRO 95 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 2crlA12 PRO 95 HD2 -0.00 0.10 0.23 -0.04 3.68 3.97 2crlA12 PRO 95 HD3 -0.00 0.12 0.19 -0.04 3.65 3.91 2crlA12 SER 96 H -0.00 0.06 -0.19 -0.55 8.46 7.79 2crlA12 SER 96 HA -0.00 -0.00 0.24 -0.75 4.49 3.98 2crlA12 SER 96 HB2 -0.00 0.12 -0.23 -0.04 3.95 3.80 2crlA12 SER 96 HB3 -0.00 -0.09 0.18 -0.04 3.93 3.98 2crlA12 SER 97 H -0.00 -0.02 -0.25 -0.55 8.46 7.64 2crlA12 SER 97 HA -0.00 0.08 0.49 -0.75 4.49 4.31 2crlA12 SER 97 HB2 -0.00 0.01 0.00 -0.04 3.95 3.92 2crlA12 SER 97 HB3 -0.00 -0.03 0.08 -0.04 3.93 3.94 2crlA12 GLY 98 H -0.00 0.13 0.12 -0.55 8.43 8.14 2crlA12 GLY 98 HA2 -0.00 0.19 0.58 -0.51 4.01 4.27 2crlA12 GLY 98 HA3 -0.00 0.08 0.12 -0.51 4.01 3.70