============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 43 1.000 -0.818 5.163 -2.489 -99.200 -91.000 TYR 51 0.840 -10.237 9.415 -0.954 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c52A12 PRO 2 HA 0.00 -0.11 0.13 -0.51 4.44 3.95 2c52A12 PRO 2 HB2 0.00 -0.02 0.13 -0.04 2.28 2.35 2c52A12 PRO 2 HB3 0.00 -0.02 0.05 -0.04 2.02 2.01 2c52A12 PRO 2 HG2 0.00 0.00 0.05 -0.04 2.03 2.04 2c52A12 PRO 2 HG3 0.00 -0.00 0.03 -0.04 2.03 2.01 2c52A12 PRO 2 HD2 0.00 0.01 -0.03 -0.04 3.68 3.62 2c52A12 PRO 2 HD3 0.00 -0.00 0.00 -0.04 3.65 3.61 2c52A12 ASN 3 H 0.00 0.16 -0.18 -0.55 8.53 7.96 2c52A12 ASN 3 HA 0.00 0.01 0.44 -0.75 4.76 4.46 2c52A12 ASN 3 HB2 0.00 -0.02 0.05 -0.04 2.88 2.87 2c52A12 ASN 3 HB3 0.00 0.18 0.01 -0.04 2.79 2.94 2c52A12 ASN 3 HD21 0.00 0.05 -0.55 -0.04 7.03 6.48 2c52A12 ASN 3 HD22 0.00 0.02 -0.09 -0.04 7.74 7.62 2c52A12 ARG 4 H 0.00 0.10 0.04 -0.55 8.46 8.05 2c52A12 ARG 4 HA 0.00 -0.07 0.38 -0.75 4.34 3.89 2c52A12 ARG 4 HB2 0.00 -0.02 -0.19 -0.04 1.90 1.65 2c52A12 ARG 4 HB3 0.00 0.19 0.23 -0.04 1.80 2.18 2c52A12 ARG 4 HG2 0.00 -0.08 -0.14 -0.04 1.67 1.41 2c52A12 ARG 4 HG3 0.00 -0.01 -0.01 -0.04 1.67 1.61 2c52A12 ARG 4 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 2c52A12 ARG 4 HD3 0.00 0.07 -0.01 -0.04 3.22 3.23 2c52A12 SER 5 H 0.00 0.03 0.08 -0.55 8.46 8.02 2c52A12 SER 5 HA 0.00 0.24 0.69 -0.75 4.49 4.67 2c52A12 SER 5 HB2 0.00 0.04 -0.01 -0.04 3.95 3.94 2c52A12 SER 5 HB3 0.00 0.02 0.03 -0.04 3.93 3.93 2c52A12 ILE 6 H 0.00 0.13 0.08 -0.55 8.25 7.92 2c52A12 ILE 6 HA 0.00 0.08 0.38 -0.75 4.18 3.88 2c52A12 ILE 6 HB 0.01 0.06 -0.54 -0.04 1.89 1.37 2c52A12 ILE 6 HG12 0.00 0.24 0.29 -0.04 1.49 1.99 2c52A12 ILE 6 HG13 0.01 -0.26 0.01 -0.04 1.21 0.92 2c52A12 ILE 6 HG23 0.01 0.01 -0.22 -0.04 0.93 0.69 2c52A12 ILE 6 HD13 0.00 -0.03 0.17 -0.04 0.88 0.97 2c52A12 SER 7 H 0.00 0.20 0.16 -0.55 8.46 8.28 2c52A12 SER 7 HA 0.00 0.15 0.45 -0.75 4.49 4.33 2c52A12 SER 7 HB2 0.00 0.01 0.19 -0.04 3.95 4.11 2c52A12 SER 7 HB3 0.00 -0.01 0.10 -0.04 3.93 3.98 2c52A12 PRO 8 HA 0.01 0.09 0.52 -0.51 4.44 4.55 2c52A12 PRO 8 HB2 0.00 0.05 0.16 -0.04 2.28 2.45 2c52A12 PRO 8 HB3 0.00 0.06 0.16 -0.04 2.02 2.20 2c52A12 PRO 8 HG2 0.00 0.06 0.05 -0.04 2.03 2.11 2c52A12 PRO 8 HG3 0.00 0.06 0.11 -0.04 2.03 2.16 2c52A12 PRO 8 HD2 0.00 0.10 0.20 -0.04 3.68 3.94 2c52A12 PRO 8 HD3 0.00 0.16 0.26 -0.04 3.65 4.03 2c52A12 SER 9 H 0.00 0.01 -0.89 -0.55 8.46 7.04 2c52A12 SER 9 HA 0.00 0.25 0.81 -0.75 4.49 4.80 2c52A12 SER 9 HB2 0.00 0.02 -0.03 -0.04 3.95 3.90 2c52A12 SER 9 HB3 0.00 0.05 0.08 -0.04 3.93 4.03 2c52A12 ALA 10 H 0.01 0.38 -0.09 -0.55 8.40 8.15 2c52A12 ALA 10 HA 0.00 0.20 0.65 -0.75 4.34 4.44 2c52A12 ALA 10 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 2c52A12 LEU 11 H 0.01 0.26 0.03 -0.55 8.37 8.13 2c52A12 LEU 11 HA 0.03 0.05 0.31 -0.75 4.35 3.98 2c52A12 LEU 11 HB2 0.02 0.08 -0.04 -0.04 1.64 1.65 2c52A12 LEU 11 HB3 0.02 0.04 0.08 -0.04 1.64 1.75 2c52A12 LEU 11 HG 0.01 0.08 -0.01 -0.04 1.64 1.69 2c52A12 LEU 11 HD13 0.01 0.07 0.04 -0.04 0.93 1.01 2c52A12 LEU 11 HD23 0.01 -0.03 -0.20 -0.04 0.89 0.63 2c52A12 GLN 12 H 0.01 0.03 -0.97 -0.55 8.47 7.00 2c52A12 GLN 12 HA 0.02 0.09 0.40 -0.75 4.36 4.11 2c52A12 GLN 12 HB2 0.01 0.02 0.02 -0.04 2.15 2.16 2c52A12 GLN 12 HB3 0.01 0.09 -0.02 -0.04 2.02 2.06 2c52A12 GLN 12 HG2 0.01 0.18 -0.05 -0.04 2.40 2.50 2c52A12 GLN 12 HG3 0.01 -0.02 -0.43 -0.04 2.39 1.91 2c52A12 GLN 12 HE21 0.00 0.25 0.15 -0.04 6.97 7.33 2c52A12 GLN 12 HE22 0.00 -0.04 0.04 -0.04 7.69 7.65 2c52A12 ASP 13 H 0.01 0.29 -0.12 -0.55 8.40 8.03 2c52A12 ASP 13 HA 0.01 0.07 0.40 -0.75 4.63 4.36 2c52A12 ASP 13 HB2 0.00 0.02 0.22 -0.04 2.71 2.91 2c52A12 ASP 13 HB3 0.00 -0.06 0.03 -0.04 2.70 2.64 2c52A12 LEU 14 H 0.03 0.65 -0.30 -0.55 8.37 8.20 2c52A12 LEU 14 HA 0.06 0.04 0.38 -0.75 4.35 4.07 2c52A12 LEU 14 HB2 0.05 -0.03 -0.12 -0.04 1.64 1.51 2c52A12 LEU 14 HB3 0.08 0.08 0.12 -0.04 1.64 1.87 2c52A12 LEU 14 HG 0.17 -0.02 -0.04 -0.04 1.64 1.71 2c52A12 LEU 14 HD13 0.16 -0.02 -0.10 -0.04 0.93 0.94 2c52A12 LEU 14 HD23 0.28 0.01 -0.20 -0.04 0.89 0.94 2c52A12 LEU 15 H 0.05 0.56 0.04 -0.55 8.37 8.47 2c52A12 LEU 15 HA 0.05 0.02 0.37 -0.75 4.35 4.02 2c52A12 LEU 15 HB2 0.02 -0.03 0.11 -0.04 1.64 1.70 2c52A12 LEU 15 HB3 0.02 0.14 0.16 -0.04 1.64 1.93 2c52A12 LEU 15 HG 0.01 -0.01 -0.02 -0.04 1.64 1.57 2c52A12 LEU 15 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.87 2c52A12 LEU 15 HD23 0.01 0.03 -0.23 -0.04 0.89 0.66 2c52A12 ARG 16 H 0.03 0.29 -0.72 -0.55 8.46 7.50 2c52A12 ARG 16 HA 0.02 0.05 0.44 -0.75 4.34 4.10 2c52A12 ARG 16 HB2 0.01 -0.03 0.08 -0.04 1.90 1.92 2c52A12 ARG 16 HB3 0.02 0.01 0.22 -0.04 1.80 2.00 2c52A12 ARG 16 HG2 0.01 0.01 -0.28 -0.04 1.67 1.37 2c52A12 ARG 16 HG3 0.01 -0.04 0.06 -0.04 1.67 1.67 2c52A12 ARG 16 HD2 0.01 -0.02 -0.07 -0.04 3.22 3.10 2c52A12 ARG 16 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.11 2c52A12 THR 17 H 0.04 0.45 -0.35 -0.55 8.28 7.87 2c52A12 THR 17 HA 0.03 0.02 0.61 -0.75 4.39 4.30 2c52A12 THR 17 HB 0.05 0.20 0.32 -0.04 4.32 4.84 2c52A12 THR 17 HG23 0.05 -0.08 -0.18 -0.04 1.22 0.97 2c52A12 LEU 18 H 0.08 0.52 0.01 -0.55 8.37 8.43 2c52A12 LEU 18 HA 0.08 -0.06 0.27 -0.75 4.35 3.89 2c52A12 LEU 18 HB2 0.03 0.14 0.04 -0.04 1.64 1.81 2c52A12 LEU 18 HB3 0.02 0.02 0.03 -0.04 1.64 1.66 2c52A12 LEU 18 HG 0.18 -0.01 0.00 -0.04 1.64 1.77 2c52A12 LEU 18 HD13 0.03 -0.02 -0.14 -0.04 0.93 0.76 2c52A12 LEU 18 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 2c52A12 LYS 19 H 0.03 0.12 -1.00 -0.55 8.42 7.02 2c52A12 LYS 19 HA 0.02 0.01 0.34 -0.75 4.32 3.93 2c52A12 LYS 19 HB2 0.02 0.30 0.03 -0.04 1.87 2.18 2c52A12 LYS 19 HB3 0.01 -0.08 -0.01 -0.04 1.79 1.68 2c52A12 LYS 19 HG2 0.01 -0.07 0.03 -0.04 1.46 1.39 2c52A12 LYS 19 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 2c52A12 LYS 19 HD2 0.02 0.06 0.02 -0.04 1.69 1.74 2c52A12 LYS 19 HD3 0.02 -0.03 0.10 -0.04 1.68 1.72 2c52A12 LYS 19 HE2 0.01 -0.05 -0.07 -0.04 2.99 2.84 2c52A12 LYS 19 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.89 2c52A12 SER 20 H 0.03 0.85 -0.33 -0.55 8.46 8.46 2c52A12 SER 20 HA 0.02 0.01 0.35 -0.75 4.49 4.11 2c52A12 SER 20 HB2 0.02 -0.14 0.20 -0.04 3.95 3.99 2c52A12 SER 20 HB3 0.03 0.26 0.22 -0.04 3.93 4.39 2c52A12 PRO 21 HA 0.01 0.23 0.57 -0.51 4.44 4.74 2c52A12 PRO 21 HB2 0.01 0.05 -0.06 -0.04 2.28 2.24 2c52A12 PRO 21 HB3 0.01 0.07 0.10 -0.04 2.02 2.17 2c52A12 PRO 21 HG2 0.01 -0.14 0.11 -0.04 2.03 1.97 2c52A12 PRO 21 HG3 0.01 0.08 0.11 -0.04 2.03 2.20 2c52A12 PRO 21 HD2 0.02 -0.18 0.26 -0.04 3.68 3.74 2c52A12 PRO 21 HD3 0.01 0.19 0.24 -0.04 3.65 4.06 2c52A12 SER 22 H 0.03 -0.14 -0.07 -0.55 8.46 7.74 2c52A12 SER 22 HA 0.05 -0.15 0.27 -0.75 4.49 3.89 2c52A12 SER 22 HB2 0.05 -0.07 0.05 -0.04 3.95 3.94 2c52A12 SER 22 HB3 0.03 0.16 -0.39 -0.04 3.93 3.70 2c52A12 SER 23 H 0.03 -0.18 -0.09 -0.55 8.46 7.68 2c52A12 SER 23 HA 0.03 0.08 0.32 -0.75 4.49 4.17 2c52A12 SER 23 HB2 0.02 0.08 -0.49 -0.04 3.95 3.52 2c52A12 SER 23 HB3 0.01 -0.04 -0.04 -0.04 3.93 3.83 2c52A12 PRO 24 HA 0.01 0.23 0.55 -0.51 4.44 4.72 2c52A12 PRO 24 HB2 0.01 -0.03 0.21 -0.04 2.28 2.43 2c52A12 PRO 24 HB3 0.01 0.13 0.11 -0.04 2.02 2.23 2c52A12 PRO 24 HG2 0.01 -0.04 0.15 -0.04 2.03 2.11 2c52A12 PRO 24 HG3 0.01 0.17 0.07 -0.04 2.03 2.23 2c52A12 PRO 24 HD2 0.02 -0.14 0.01 -0.04 3.68 3.53 2c52A12 PRO 24 HD3 0.01 0.31 -0.06 -0.04 3.65 3.87 2c52A12 GLN 25 H 0.01 0.19 0.15 -0.55 8.47 8.27 2c52A12 GLN 25 HA 0.00 0.15 0.41 -0.75 4.36 4.17 2c52A12 GLN 25 HB2 0.01 0.01 0.20 -0.04 2.15 2.33 2c52A12 GLN 25 HB3 0.01 0.06 0.01 -0.04 2.02 2.05 2c52A12 GLN 25 HG2 0.00 0.01 0.04 -0.04 2.40 2.41 2c52A12 GLN 25 HG3 0.00 0.02 0.05 -0.04 2.39 2.42 2c52A12 GLN 25 HE21 0.00 -0.01 0.02 -0.04 6.97 6.95 2c52A12 GLN 25 HE22 0.00 0.04 0.01 -0.04 7.69 7.70 2c52A12 GLN 26 H 0.02 0.08 -0.05 -0.55 8.47 7.97 2c52A12 GLN 26 HA 0.02 0.14 0.30 -0.75 4.36 4.07 2c52A12 GLN 26 HB2 0.03 -0.16 0.14 -0.04 2.15 2.12 2c52A12 GLN 26 HB3 0.04 -0.10 0.02 -0.04 2.02 1.95 2c52A12 GLN 26 HG2 0.07 -0.03 -0.10 -0.04 2.40 2.30 2c52A12 GLN 26 HG3 0.06 0.21 -0.12 -0.04 2.39 2.50 2c52A12 GLN 26 HE21 0.13 0.06 -0.08 -0.04 6.97 7.04 2c52A12 GLN 26 HE22 0.09 0.16 -0.09 -0.04 7.69 7.81 2c52A12 GLN 27 H 0.02 0.07 -0.50 -0.55 8.47 7.51 2c52A12 GLN 27 HA 0.01 0.00 0.31 -0.75 4.36 3.93 2c52A12 GLN 27 HB2 0.01 -0.02 0.08 -0.04 2.15 2.18 2c52A12 GLN 27 HB3 0.01 0.25 0.09 -0.04 2.02 2.33 2c52A12 GLN 27 HG2 0.00 0.03 0.09 -0.04 2.40 2.47 2c52A12 GLN 27 HG3 -0.01 -0.06 -0.39 -0.04 2.39 1.89 2c52A12 GLN 27 HE21 -0.00 -0.04 -0.05 -0.04 6.97 6.83 2c52A12 GLN 27 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.63 2c52A12 GLN 28 H -0.00 0.39 -0.13 -0.55 8.47 8.18 2c52A12 GLN 28 HA -0.02 0.04 0.50 -0.75 4.36 4.12 2c52A12 GLN 28 HB2 -0.01 0.05 0.19 -0.04 2.15 2.34 2c52A12 GLN 28 HB3 -0.01 -0.04 -0.02 -0.04 2.02 1.91 2c52A12 GLN 28 HG2 -0.01 -0.01 0.04 -0.04 2.40 2.38 2c52A12 GLN 28 HG3 -0.01 -0.00 0.02 -0.04 2.39 2.36 2c52A12 GLN 28 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.92 2c52A12 GLN 28 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 2c52A12 GLN 29 H -0.01 0.53 -0.18 -0.55 8.47 8.26 2c52A12 GLN 29 HA -0.02 0.04 0.48 -0.75 4.36 4.10 2c52A12 GLN 29 HB2 0.00 0.01 0.15 -0.04 2.15 2.27 2c52A12 GLN 29 HB3 -0.00 0.00 0.01 -0.04 2.02 1.99 2c52A12 GLN 29 HG2 -0.00 0.00 -0.18 -0.04 2.40 2.18 2c52A12 GLN 29 HG3 0.01 -0.23 -0.76 -0.04 2.39 1.36 2c52A12 GLN 29 HE21 0.00 -0.01 -0.06 -0.04 6.97 6.86 2c52A12 GLN 29 HE22 0.00 0.05 -0.02 -0.04 7.69 7.68 2c52A12 VAL 30 H -0.05 0.86 0.10 -0.55 8.24 8.60 2c52A12 VAL 30 HA -0.26 -0.02 0.37 -0.75 4.13 3.46 2c52A12 VAL 30 HB -0.94 -0.03 0.00 -0.04 2.12 1.10 2c52A12 VAL 30 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.87 2c52A12 VAL 30 HG23 -0.15 0.08 -0.05 -0.04 0.95 0.79 2c52A12 LEU 31 H -0.10 0.57 -0.14 -0.55 8.37 8.15 2c52A12 LEU 31 HA -0.12 0.01 0.34 -0.75 4.35 3.82 2c52A12 LEU 31 HB2 -0.05 0.17 0.16 -0.04 1.64 1.89 2c52A12 LEU 31 HB3 -0.05 -0.02 -0.02 -0.04 1.64 1.52 2c52A12 LEU 31 HG -0.03 -0.02 0.00 -0.04 1.64 1.55 2c52A12 LEU 31 HD13 -0.07 -0.03 -0.05 -0.04 0.93 0.73 2c52A12 LEU 31 HD23 -0.03 -0.03 0.04 -0.04 0.89 0.83 2c52A12 ASN 32 H -0.06 0.28 -0.67 -0.55 8.53 7.52 2c52A12 ASN 32 HA -0.04 0.01 0.38 -0.75 4.76 4.36 2c52A12 ASN 32 HB2 -0.04 0.12 0.45 -0.04 2.88 3.37 2c52A12 ASN 32 HB3 -0.03 -0.11 0.07 -0.04 2.79 2.68 2c52A12 ASN 32 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.94 2c52A12 ASN 32 HD22 -0.02 -0.05 0.05 -0.04 7.74 7.68 2c52A12 ILE 33 H -0.06 0.68 0.09 -0.55 8.25 8.41 2c52A12 ILE 33 HA -0.03 -0.00 0.38 -0.75 4.18 3.77 2c52A12 ILE 33 HB -0.03 -0.10 -0.09 -0.04 1.89 1.63 2c52A12 ILE 33 HG12 -0.12 0.21 0.26 -0.04 1.49 1.80 2c52A12 ILE 33 HG13 -0.11 -0.08 -0.00 -0.04 1.21 0.98 2c52A12 ILE 33 HG23 -0.01 0.00 -0.06 -0.04 0.93 0.82 2c52A12 ILE 33 HD13 -0.03 -0.01 -0.23 -0.04 0.88 0.57 2c52A12 LEU 34 H -0.14 0.78 -0.07 -0.55 8.37 8.40 2c52A12 LEU 34 HA -0.08 -0.01 0.40 -0.75 4.35 3.91 2c52A12 LEU 34 HB2 -0.16 0.12 0.10 -0.04 1.64 1.66 2c52A12 LEU 34 HB3 -0.10 -0.06 0.03 -0.04 1.64 1.46 2c52A12 LEU 34 HG -0.21 -0.10 0.07 -0.04 1.64 1.35 2c52A12 LEU 34 HD13 -0.25 -0.04 -0.01 -0.04 0.93 0.59 2c52A12 LEU 34 HD23 -0.66 -0.07 -0.27 -0.04 0.89 -0.14 2c52A12 LYS 35 H -0.06 0.36 -0.82 -0.55 8.42 7.34 2c52A12 LYS 35 HA -0.03 0.02 0.64 -0.75 4.32 4.20 2c52A12 LYS 35 HB2 -0.03 0.22 0.29 -0.04 1.87 2.30 2c52A12 LYS 35 HB3 -0.02 -0.13 0.05 -0.04 1.79 1.64 2c52A12 LYS 35 HG2 -0.03 -0.09 0.02 -0.04 1.46 1.32 2c52A12 LYS 35 HG3 -0.04 0.08 0.03 -0.04 1.46 1.50 2c52A12 LYS 35 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.58 2c52A12 LYS 35 HD3 -0.02 -0.07 -0.00 -0.04 1.68 1.55 2c52A12 LYS 35 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2c52A12 LYS 35 HE3 -0.03 -0.05 -0.07 -0.04 2.99 2.80 2c52A12 SER 36 H -0.03 0.51 0.19 -0.55 8.46 8.58 2c52A12 SER 36 HA -0.01 0.05 0.56 -0.75 4.49 4.33 2c52A12 SER 36 HB2 -0.02 0.02 0.12 -0.04 3.95 4.02 2c52A12 SER 36 HB3 -0.01 -0.13 0.10 -0.04 3.93 3.84 2c52A12 ASN 37 H -0.02 0.39 -0.71 -0.55 8.53 7.65 2c52A12 ASN 37 HA -0.01 0.10 0.57 -0.75 4.76 4.67 2c52A12 ASN 37 HB2 -0.01 -0.03 -0.04 -0.04 2.88 2.76 2c52A12 ASN 37 HB3 -0.00 -0.18 0.03 -0.04 2.79 2.59 2c52A12 ASN 37 HD21 -0.02 0.17 -0.29 -0.04 7.03 6.86 2c52A12 ASN 37 HD22 -0.01 -0.02 -0.17 -0.04 7.74 7.50 2c52A12 PRO 38 HA -0.01 0.29 0.68 -0.51 4.44 4.90 2c52A12 PRO 38 HB2 0.00 0.03 0.09 -0.04 2.28 2.35 2c52A12 PRO 38 HB3 -0.00 0.12 0.14 -0.04 2.02 2.24 2c52A12 PRO 38 HG2 -0.00 0.01 0.18 -0.04 2.03 2.18 2c52A12 PRO 38 HG3 -0.00 0.13 0.11 -0.04 2.03 2.22 2c52A12 PRO 38 HD2 -0.00 0.03 0.24 -0.04 3.68 3.91 2c52A12 PRO 38 HD3 -0.01 0.28 0.08 -0.04 3.65 3.96 2c52A12 GLN 39 H 0.00 0.25 0.15 -0.55 8.47 8.33 2c52A12 GLN 39 HA 0.01 0.08 0.36 -0.75 4.36 4.05 2c52A12 GLN 39 HB2 0.01 0.09 0.22 -0.04 2.15 2.42 2c52A12 GLN 39 HB3 0.01 -0.02 0.04 -0.04 2.02 2.01 2c52A12 GLN 39 HG2 0.01 0.08 0.05 -0.04 2.40 2.50 2c52A12 GLN 39 HG3 0.01 -0.06 -0.04 -0.04 2.39 2.26 2c52A12 GLN 39 HE21 0.01 0.08 0.08 -0.04 6.97 7.09 2c52A12 GLN 39 HE22 0.01 0.01 0.04 -0.04 7.69 7.70 2c52A12 LEU 40 H 0.01 0.03 -0.77 -0.55 8.37 7.09 2c52A12 LEU 40 HA 0.03 0.07 0.42 -0.75 4.35 4.12 2c52A12 LEU 40 HB2 0.02 -0.06 -0.03 -0.04 1.64 1.53 2c52A12 LEU 40 HB3 0.01 0.08 -0.09 -0.04 1.64 1.59 2c52A12 LEU 40 HG 0.05 -0.03 -0.33 -0.04 1.64 1.29 2c52A12 LEU 40 HD13 0.03 -0.03 -0.24 -0.04 0.93 0.65 2c52A12 LEU 40 HD23 -0.01 0.08 -0.27 -0.04 0.89 0.64 2c52A12 MET 41 H 0.00 0.46 -0.05 -0.55 8.47 8.34 2c52A12 MET 41 HA 0.02 -0.08 0.41 -0.75 4.52 4.13 2c52A12 MET 41 HB2 -0.05 0.01 0.30 -0.04 2.15 2.37 2c52A12 MET 41 HB3 -0.01 0.20 0.35 -0.04 2.03 2.53 2c52A12 MET 41 HG2 0.01 -0.20 0.03 -0.04 2.63 2.43 2c52A12 MET 41 HG3 -0.03 0.04 0.01 -0.04 2.56 2.54 2c52A12 MET 41 HE3 0.01 0.01 -0.05 -0.04 2.10 2.03 2c52A12 ALA 42 H 0.03 0.49 -0.35 -0.55 8.40 8.02 2c52A12 ALA 42 HA 0.04 0.01 0.30 -0.75 4.34 3.94 2c52A12 ALA 42 HB3 0.02 0.07 0.04 -0.04 1.41 1.50 2c52A12 ALA 43 H 0.05 0.36 -0.33 -0.55 8.40 7.94 2c52A12 ALA 43 HA 0.02 0.06 0.45 -0.75 4.34 4.12 2c52A12 ALA 43 HB3 0.04 0.02 0.12 -0.04 1.41 1.56 2c52A12 PHE 44 H 0.19 0.37 0.04 -0.55 8.34 8.39 2c52A12 PHE 44 HA -0.01 0.03 0.37 -0.75 4.62 4.25 2c52A12 PHE 44 HB2 -0.00 -0.01 0.09 -0.04 3.15 3.18 2c52A12 PHE 44 HB3 -0.00 0.04 0.19 -0.04 3.06 3.25 2c52A12 PHE 44 HD2 0.00 0.01 -0.37 -0.04 7.28 6.88 2c52A12 PHE 44 HE2 0.01 0.01 -0.09 -0.04 7.38 7.27 2c52A12 PHE 44 HZ 0.01 0.00 -0.08 -0.04 7.32 7.21 2c52A12 ILE 45 H 0.25 1.05 0.06 -0.55 8.25 9.06 2c52A12 ILE 45 HA 0.27 -0.03 0.34 -0.75 4.18 4.00 2c52A12 ILE 45 HB 0.10 0.05 0.04 -0.04 1.89 2.04 2c52A12 ILE 45 HG12 0.11 -0.03 0.01 -0.04 1.49 1.54 2c52A12 ILE 45 HG13 0.06 0.01 -0.04 -0.04 1.21 1.20 2c52A12 ILE 45 HG23 0.05 0.01 -0.08 -0.04 0.93 0.88 2c52A12 ILE 45 HD13 0.08 -0.00 -0.07 -0.04 0.88 0.84 2c52A12 LYS 46 H 0.05 0.45 -0.58 -0.55 8.42 7.78 2c52A12 LYS 46 HA -0.02 -0.02 0.48 -0.75 4.32 4.01 2c52A12 LYS 46 HB2 -0.00 0.22 0.31 -0.04 1.87 2.36 2c52A12 LYS 46 HB3 -0.02 -0.10 0.06 -0.04 1.79 1.69 2c52A12 LYS 46 HG2 0.02 -0.01 0.12 -0.04 1.46 1.55 2c52A12 LYS 46 HG3 0.01 -0.07 0.04 -0.04 1.46 1.39 2c52A12 LYS 46 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 2c52A12 LYS 46 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 2c52A12 LYS 46 HE2 -0.02 -0.05 0.03 -0.04 2.99 2.91 2c52A12 LYS 46 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 2c52A12 GLN 47 H -0.07 0.57 0.06 -0.55 8.47 8.48 2c52A12 GLN 47 HA -0.13 0.04 0.54 -0.75 4.36 4.06 2c52A12 GLN 47 HB2 -0.15 0.06 0.14 -0.04 2.15 2.17 2c52A12 GLN 47 HB3 -0.28 -0.02 -0.00 -0.04 2.02 1.67 2c52A12 GLN 47 HG2 -0.12 -0.04 0.01 -0.04 2.40 2.22 2c52A12 GLN 47 HG3 -0.13 -0.01 0.07 -0.04 2.39 2.29 2c52A12 GLN 47 HE21 -0.07 -0.00 0.01 -0.04 6.97 6.86 2c52A12 GLN 47 HE22 -0.06 -0.00 -0.02 -0.04 7.69 7.57 2c52A12 ARG 48 H -0.10 0.47 -0.30 -0.55 8.46 7.97 2c52A12 ARG 48 HA -0.19 0.13 0.67 -0.75 4.34 4.19 2c52A12 ARG 48 HB2 0.14 0.06 -0.07 -0.04 1.90 1.99 2c52A12 ARG 48 HB3 0.14 0.02 -0.04 -0.04 1.80 1.89 2c52A12 ARG 48 HG2 0.11 0.01 0.08 -0.04 1.67 1.82 2c52A12 ARG 48 HG3 0.12 -0.03 -0.05 -0.04 1.67 1.67 2c52A12 ARG 48 HD2 0.42 -0.02 -0.07 -0.04 3.22 3.50 2c52A12 ARG 48 HD3 0.28 0.01 -0.05 -0.04 3.22 3.42 2c52A12 THR 49 H -0.15 0.55 -0.04 -0.55 8.28 8.09 2c52A12 THR 49 HA -0.93 0.11 0.83 -0.75 4.39 3.64 2c52A12 THR 49 HB 0.03 0.05 0.11 -0.04 4.32 4.47 2c52A12 THR 49 HG23 -0.04 0.01 0.05 -0.04 1.22 1.20 2c52A12 ALA 50 H -0.24 0.33 -0.28 -0.55 8.40 7.67 2c52A12 ALA 50 HA -0.12 0.00 0.37 -0.75 4.34 3.85 2c52A12 ALA 50 HB3 -0.11 0.00 0.12 -0.04 1.41 1.38 2c52A12 LYS 51 H -0.59 0.09 -0.96 -0.55 8.42 6.41 2c52A12 LYS 51 HA -0.08 0.16 0.65 -0.75 4.32 4.29 2c52A12 LYS 51 HB2 -0.14 0.03 -0.02 -0.04 1.87 1.70 2c52A12 LYS 51 HB3 -0.42 0.11 -0.01 -0.04 1.79 1.44 2c52A12 LYS 51 HG2 0.12 -0.00 0.00 -0.04 1.46 1.54 2c52A12 LYS 51 HG3 0.27 -0.01 -0.09 -0.04 1.46 1.58 2c52A12 LYS 51 HD2 0.06 -0.02 0.06 -0.04 1.69 1.74 2c52A12 LYS 51 HD3 0.03 -0.00 0.22 -0.04 1.68 1.89 2c52A12 LYS 51 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.94 2c52A12 LYS 51 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 2c52A12 TYR 52 H -0.53 0.29 -0.12 -0.55 8.29 7.38 2c52A12 TYR 52 HA 0.00 0.16 0.89 -0.75 4.56 4.85 2c52A12 TYR 52 HB2 0.01 0.05 0.10 -0.04 3.06 3.18 2c52A12 TYR 52 HB3 0.01 0.00 0.05 -0.04 2.98 3.00 2c52A12 TYR 52 HD2 0.01 0.02 -0.27 -0.04 7.15 6.87 2c52A12 TYR 52 HE2 0.02 -0.05 -0.05 -0.04 6.85 6.73 2c52A12 VAL 53 H -0.01 0.91 0.28 -0.55 8.24 8.88 2c52A12 VAL 53 HA 0.05 0.19 0.20 -0.75 4.13 3.82 2c52A12 VAL 53 HB -0.03 0.10 -0.02 -0.04 2.12 2.13 2c52A12 VAL 53 HG13 -0.02 -0.02 -0.22 -0.04 0.97 0.66 2c52A12 VAL 53 HG23 0.02 -0.02 0.02 -0.04 0.95 0.93 2c52A12 ALA 54 H -0.01 0.05 -0.85 -0.55 8.40 7.05 2c52A12 ALA 54 HA -0.00 0.04 0.34 -0.75 4.34 3.96 2c52A12 ALA 54 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.35 2c52A12 ASN 55 H 0.04 0.10 -0.21 -0.55 8.53 7.92 2c52A12 ASN 55 HA 0.02 -0.01 0.35 -0.75 4.76 4.37 2c52A12 ASN 55 HB2 0.06 -0.00 0.11 -0.04 2.88 3.01 2c52A12 ASN 55 HB3 0.03 -0.07 0.07 -0.04 2.79 2.79 2c52A12 ASN 55 HD21 0.10 -0.13 0.13 -0.04 7.03 7.09 2c52A12 ASN 55 HD22 0.10 0.08 0.19 -0.04 7.74 8.07 2c52A12 GLN 56 H 0.06 0.96 -0.15 -0.55 8.47 8.80 2c52A12 GLN 56 HA 0.03 0.22 0.95 -0.75 4.36 4.80 2c52A12 GLN 56 HB2 0.03 -0.08 -0.01 -0.04 2.15 2.06 2c52A12 GLN 56 HB3 0.03 -0.03 -0.06 -0.04 2.02 1.92 2c52A12 GLN 56 HG2 0.07 -0.04 0.00 -0.04 2.40 2.40 2c52A12 GLN 56 HG3 0.09 0.07 -0.17 -0.04 2.39 2.33 2c52A12 GLN 56 HE21 0.13 -0.06 -0.13 -0.04 6.97 6.87 2c52A12 GLN 56 HE22 0.04 -0.02 -0.05 -0.04 7.69 7.62 2c52A12 PRO 57 HA 0.02 0.11 0.63 -0.51 4.44 4.69 2c52A12 PRO 57 HB2 0.01 -0.10 0.00 -0.04 2.28 2.15 2c52A12 PRO 57 HB3 0.01 0.08 0.14 -0.04 2.02 2.20 2c52A12 PRO 57 HG2 0.01 -0.10 0.09 -0.04 2.03 1.99 2c52A12 PRO 57 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 2c52A12 PRO 57 HD2 0.02 -0.03 0.18 -0.04 3.68 3.80 2c52A12 PRO 57 HD3 0.02 0.44 -0.55 -0.04 3.65 3.52 2c52A12 GLY 58 H 0.02 0.13 0.12 -0.55 8.43 8.16 2c52A12 GLY 58 HA2 0.01 0.10 0.45 -0.51 4.01 4.06 2c52A12 GLY 58 HA3 0.01 -0.03 0.39 -0.51 4.01 3.88 2c52A12 MET 59 H 0.02 0.65 -0.39 -0.55 8.47 8.20 2c52A12 MET 59 HA 0.01 0.04 0.08 -0.75 4.52 3.90 2c52A12 MET 59 HB2 0.02 -0.05 -0.03 -0.04 2.15 2.05 2c52A12 MET 59 HB3 0.03 0.16 -0.25 -0.04 2.03 1.93 2c52A12 MET 59 HG2 0.03 -0.07 -0.74 -0.04 2.63 1.81 2c52A12 MET 59 HG3 0.02 0.07 0.04 -0.04 2.56 2.65 2c52A12 MET 59 HE3 0.03 -0.01 -0.01 -0.04 2.10 2.06