============================================================================= 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. TRP 11 1.040 -1.691 -0.746 -3.892 -99.200 -91.000 TRP6 11 1.020 -0.506 -2.706 -4.456 -99.200 -91.000 PHE 18 1.000 -0.557 -7.879 2.073 -99.200 -91.000 TYR 38 0.840 -5.222 1.674 -6.269 -99.200 -91.000 TYR 44 0.840 -4.796 8.068 2.305 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2crcA12 GLY 1 HA2 -0.01 0.04 0.14 -0.51 4.01 3.67 2crcA12 GLY 1 HA3 -0.00 -0.05 0.21 -0.51 4.01 3.66 2crcA12 SER 2 H -0.00 0.15 0.03 -0.55 8.46 8.09 2crcA12 SER 2 HA -0.01 0.14 0.51 -0.75 4.49 4.38 2crcA12 SER 2 HB2 -0.01 0.04 0.16 -0.04 3.95 4.10 2crcA12 SER 2 HB3 -0.01 -0.01 0.10 -0.04 3.93 3.97 2crcA12 SER 3 H -0.00 0.34 -0.84 -0.55 8.46 7.41 2crcA12 SER 3 HA -0.00 0.22 0.91 -0.75 4.49 4.87 2crcA12 SER 3 HB2 -0.00 0.01 -0.04 -0.04 3.95 3.88 2crcA12 SER 3 HB3 -0.00 0.00 -0.11 -0.04 3.93 3.78 2crcA12 GLY 4 H -0.00 0.19 0.01 -0.55 8.43 8.08 2crcA12 GLY 4 HA2 -0.00 0.21 0.76 -0.51 4.01 4.48 2crcA12 GLY 4 HA3 -0.00 0.02 0.38 -0.51 4.01 3.89 2crcA12 SER 5 H -0.00 0.31 -0.47 -0.55 8.46 7.75 2crcA12 SER 5 HA -0.01 0.08 0.64 -0.75 4.49 4.44 2crcA12 SER 5 HB2 -0.01 -0.01 -0.04 -0.04 3.95 3.85 2crcA12 SER 5 HB3 -0.01 0.05 0.04 -0.04 3.93 3.97 2crcA12 SER 6 H -0.01 0.26 0.11 -0.55 8.46 8.28 2crcA12 SER 6 HA -0.00 0.05 0.33 -0.75 4.49 4.12 2crcA12 SER 6 HB2 -0.00 0.01 0.09 -0.04 3.95 4.01 2crcA12 SER 6 HB3 -0.00 -0.08 0.13 -0.04 3.93 3.94 2crcA12 GLY 7 H -0.01 -0.00 -0.16 -0.55 8.43 7.71 2crcA12 GLY 7 HA2 -0.01 0.09 0.29 -0.51 4.01 3.87 2crcA12 GLY 7 HA3 -0.00 0.07 0.49 -0.51 4.01 4.06 2crcA12 PRO 8 HA -0.03 0.04 0.43 -0.51 4.44 4.37 2crcA12 PRO 8 HB2 -0.06 0.14 0.07 -0.04 2.28 2.39 2crcA12 PRO 8 HB3 -0.04 -0.02 0.11 -0.04 2.02 2.03 2crcA12 PRO 8 HG2 -0.03 0.08 -0.05 -0.04 2.03 1.99 2crcA12 PRO 8 HG3 -0.03 0.02 0.02 -0.04 2.03 1.99 2crcA12 PRO 8 HD2 -0.01 0.17 0.08 -0.04 3.68 3.87 2crcA12 PRO 8 HD3 -0.02 0.01 0.02 -0.04 3.65 3.63 2crcA12 VAL 9 H -0.06 0.12 0.17 -0.55 8.24 7.91 2crcA12 VAL 9 HA -0.04 0.24 0.80 -0.75 4.13 4.37 2crcA12 VAL 9 HB -0.09 -0.08 0.11 -0.04 2.12 2.02 2crcA12 VAL 9 HG13 -0.05 0.06 -0.06 -0.04 0.97 0.88 2crcA12 VAL 9 HG23 -0.02 0.00 -0.03 -0.04 0.95 0.87 2crcA12 GLY 10 H -0.06 0.08 0.07 -0.55 8.43 7.98 2crcA12 GLY 10 HA2 -0.12 0.01 0.21 -0.51 4.01 3.61 2crcA12 GLY 10 HA3 -0.26 0.09 0.21 -0.51 4.01 3.54 2crcA12 TRP 11 H -0.67 0.81 0.07 -0.55 7.97 7.63 2crcA12 TRP 11 HA -0.49 0.11 0.76 -0.75 4.62 4.25 2crcA12 TRP 11 HB2 -0.86 0.00 -0.11 -0.04 3.23 2.23 2crcA12 TRP 11 HB3 -2.31 0.03 -0.08 -0.04 3.23 0.84 2crcA12 TRP 11 HD1 -0.14 -0.14 -0.09 -0.04 7.22 6.81 2crcA12 TRP 11 HE1 -0.01 0.35 -0.13 -0.04 10.20 10.36 2crcA12 TRP 11 HE3 -0.16 0.03 -0.54 -0.04 7.59 6.88 2crcA12 TRP 11 HZ2 0.01 0.19 -0.41 -0.04 7.44 7.19 2crcA12 TRP 11 HZ3 -0.01 -0.14 -0.07 -0.04 7.13 6.87 2crcA12 TRP 11 HH2 0.02 -0.13 -0.58 -0.04 7.19 6.47 2crcA12 GLN 12 H -0.06 0.22 0.02 -0.55 8.47 8.11 2crcA12 GLN 12 HA -0.19 -0.08 0.09 -0.75 4.36 3.43 2crcA12 GLN 12 HB2 -0.04 0.07 0.04 -0.04 2.15 2.18 2crcA12 GLN 12 HB3 0.01 0.03 -0.02 -0.04 2.02 2.00 2crcA12 GLN 12 HG2 -0.01 -0.07 -0.11 -0.04 2.40 2.17 2crcA12 GLN 12 HG3 -0.10 -0.07 -0.17 -0.04 2.39 2.01 2crcA12 GLN 12 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.88 2crcA12 GLN 12 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 2crcA12 CYS 13 H -0.09 0.09 -0.15 -0.55 8.50 7.80 2crcA12 CYS 13 HA 0.53 0.30 0.35 -0.75 4.58 5.01 2crcA12 CYS 13 HB2 0.10 0.21 0.21 -0.04 2.97 3.44 2crcA12 CYS 13 HB3 0.13 -0.40 0.19 -0.04 2.97 2.84 2crcA12 PRO 14 HA 0.07 0.14 0.41 -0.51 4.44 4.55 2crcA12 PRO 14 HB2 0.05 0.02 0.12 -0.04 2.28 2.42 2crcA12 PRO 14 HB3 0.06 0.04 0.15 -0.04 2.02 2.23 2crcA12 PRO 14 HG2 0.07 0.04 -0.00 -0.04 2.03 2.10 2crcA12 PRO 14 HG3 0.03 0.04 0.11 -0.04 2.03 2.17 2crcA12 PRO 14 HD2 0.29 0.11 0.21 -0.04 3.68 4.25 2crcA12 PRO 14 HD3 0.24 0.24 0.18 -0.04 3.65 4.26 2crcA12 GLY 15 H 0.11 -0.23 -0.85 -0.55 8.43 6.91 2crcA12 GLY 15 HA2 0.04 0.29 0.93 -0.51 4.01 4.77 2crcA12 GLY 15 HA3 0.06 0.02 0.23 -0.51 4.01 3.81 2crcA12 CYS 16 H 0.09 -0.10 0.06 -0.55 8.50 8.00 2crcA12 CYS 16 HA 0.04 0.32 0.86 -0.75 4.58 5.05 2crcA12 CYS 16 HB2 0.02 0.10 0.13 -0.04 2.97 3.17 2crcA12 CYS 16 HB3 0.03 0.01 0.00 -0.04 2.97 2.96 2crcA12 THR 17 H 0.07 0.19 -0.05 -0.55 8.28 7.95 2crcA12 THR 17 HA 0.04 0.19 0.16 -0.75 4.39 4.02 2crcA12 THR 17 HB 0.01 -0.04 0.14 -0.04 4.32 4.39 2crcA12 THR 17 HG23 0.03 0.02 -0.17 -0.04 1.22 1.05 2crcA12 PHE 18 H 0.11 -0.07 -0.20 -0.55 8.34 7.63 2crcA12 PHE 18 HA -0.10 0.27 0.77 -0.75 4.62 4.80 2crcA12 PHE 18 HB2 -0.07 0.09 0.01 -0.04 3.15 3.14 2crcA12 PHE 18 HB3 -0.13 -0.17 0.19 -0.04 3.06 2.92 2crcA12 PHE 18 HD2 -0.15 -0.03 0.05 -0.04 7.28 7.11 2crcA12 PHE 18 HE2 -0.11 0.03 0.01 -0.04 7.38 7.27 2crcA12 PHE 18 HZ -0.08 0.04 -0.01 -0.04 7.32 7.23 2crcA12 ILE 19 H -0.30 0.33 -0.02 -0.55 8.25 7.71 2crcA12 ILE 19 HA -0.42 -0.02 -0.14 -0.75 4.18 2.85 2crcA12 ILE 19 HB -0.40 -0.05 0.11 -0.04 1.89 1.51 2crcA12 ILE 19 HG12 -0.19 -0.00 0.03 -0.04 1.49 1.29 2crcA12 ILE 19 HG13 -0.16 0.00 0.00 -0.04 1.21 1.01 2crcA12 ILE 19 HG23 -0.29 -0.01 -0.16 -0.04 0.93 0.43 2crcA12 ILE 19 HD13 -0.14 0.01 -0.17 -0.04 0.88 0.54 2crcA12 ASN 20 H -1.06 0.51 0.15 -0.55 8.53 7.59 2crcA12 ASN 20 HA -0.67 0.02 0.87 -0.75 4.76 4.23 2crcA12 ASN 20 HB2 -3.26 0.06 0.21 -0.04 2.88 -0.16 2crcA12 ASN 20 HB3 -0.89 0.20 0.11 -0.04 2.79 2.17 2crcA12 ASN 20 HD21 -1.04 0.04 0.12 -0.04 7.03 6.11 2crcA12 ASN 20 HD22 0.09 -0.42 0.17 -0.04 7.74 7.53 2crcA12 LYS 21 H -0.30 0.11 0.19 -0.55 8.42 7.87 2crcA12 LYS 21 HA -0.14 0.06 0.32 -0.75 4.32 3.81 2crcA12 LYS 21 HB2 0.00 -0.02 0.12 -0.04 1.87 1.94 2crcA12 LYS 21 HB3 0.04 -0.02 0.10 -0.04 1.79 1.87 2crcA12 LYS 21 HG2 -0.04 0.03 0.07 -0.04 1.46 1.48 2crcA12 LYS 21 HG3 -0.11 0.00 0.15 -0.04 1.46 1.46 2crcA12 LYS 21 HD2 0.03 0.04 0.03 -0.04 1.69 1.75 2crcA12 LYS 21 HD3 -0.00 0.02 0.04 -0.04 1.68 1.70 2crcA12 LYS 21 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 2crcA12 LYS 21 HE3 -0.01 -0.02 0.07 -0.04 2.99 2.99 2crcA12 PRO 22 HA 0.44 0.14 0.40 -0.51 4.44 4.91 2crcA12 PRO 22 HB2 0.02 0.11 0.01 -0.04 2.28 2.37 2crcA12 PRO 22 HB3 0.07 -0.02 0.13 -0.04 2.02 2.15 2crcA12 PRO 22 HG2 0.06 0.12 0.00 -0.04 2.03 2.17 2crcA12 PRO 22 HG3 -0.34 0.00 0.08 -0.04 2.03 1.74 2crcA12 PRO 22 HD2 0.05 0.10 0.20 -0.04 3.68 3.99 2crcA12 PRO 22 HD3 -0.06 0.06 0.17 -0.04 3.65 3.78 2crcA12 THR 23 H 0.16 -0.04 -0.47 -0.55 8.28 7.38 2crcA12 THR 23 HA 0.17 0.20 0.59 -0.75 4.39 4.61 2crcA12 THR 23 HB 0.12 0.02 0.03 -0.04 4.32 4.45 2crcA12 THR 23 HG23 0.21 -0.02 -0.18 -0.04 1.22 1.19 2crcA12 ARG 24 H 0.21 0.07 -0.34 -0.55 8.46 7.85 2crcA12 ARG 24 HA 0.18 0.19 0.80 -0.75 4.34 4.76 2crcA12 ARG 24 HB2 0.12 -0.05 0.02 -0.04 1.90 1.94 2crcA12 ARG 24 HB3 0.16 0.04 0.17 -0.04 1.80 2.12 2crcA12 ARG 24 HG2 0.21 -0.20 -0.07 -0.04 1.67 1.57 2crcA12 ARG 24 HG3 0.12 0.00 -0.01 -0.04 1.67 1.74 2crcA12 ARG 24 HD2 0.10 -0.01 0.02 -0.04 3.22 3.29 2crcA12 ARG 24 HD3 0.14 0.00 -0.21 -0.04 3.22 3.11 2crcA12 PRO 25 HA -0.09 0.13 0.29 -0.51 4.44 4.26 2crcA12 PRO 25 HB2 -0.05 -0.05 0.07 -0.04 2.28 2.21 2crcA12 PRO 25 HB3 -0.02 0.07 0.04 -0.04 2.02 2.07 2crcA12 PRO 25 HG2 0.06 -0.04 -0.03 -0.04 2.03 1.99 2crcA12 PRO 25 HG3 0.05 0.05 0.04 -0.04 2.03 2.12 2crcA12 PRO 25 HD2 0.13 0.02 0.25 -0.04 3.68 4.04 2crcA12 PRO 25 HD3 0.13 0.43 0.07 -0.04 3.65 4.23 2crcA12 GLY 26 H 0.34 0.04 -0.88 -0.55 8.43 7.39 2crcA12 GLY 26 HA2 0.22 0.07 0.81 -0.51 4.01 4.60 2crcA12 GLY 26 HA3 0.19 0.03 0.14 -0.51 4.01 3.86 2crcA12 CYS 27 H 0.28 0.11 -0.28 -0.55 8.50 8.06 2crcA12 CYS 27 HA 0.19 0.23 0.66 -0.75 4.58 4.90 2crcA12 CYS 27 HB2 0.34 0.15 0.02 -0.04 2.97 3.43 2crcA12 CYS 27 HB3 0.21 -0.01 -0.14 -0.04 2.97 2.99 2crcA12 GLU 28 H 0.03 0.06 0.17 -0.55 8.60 8.31 2crcA12 GLU 28 HA -0.03 0.28 0.85 -0.75 4.29 4.64 2crcA12 GLU 28 HB2 0.05 0.07 0.01 -0.04 2.09 2.18 2crcA12 GLU 28 HB3 -0.43 -0.05 0.12 -0.04 1.99 1.59 2crcA12 GLU 28 HG2 -0.08 0.04 0.05 -0.04 2.34 2.31 2crcA12 GLU 28 HG3 -0.05 0.02 -0.01 -0.04 2.34 2.25 2crcA12 MET 29 H -0.46 -0.02 0.14 -0.55 8.47 7.59 2crcA12 MET 29 HA -0.26 0.19 0.48 -0.75 4.52 4.18 2crcA12 MET 29 HB2 -0.22 -0.18 0.22 -0.04 2.15 1.93 2crcA12 MET 29 HB3 -0.16 0.11 0.05 -0.04 2.03 1.99 2crcA12 MET 29 HG2 -1.05 -0.03 0.06 -0.04 2.63 1.56 2crcA12 MET 29 HG3 -0.41 0.05 0.05 -0.04 2.56 2.21 2crcA12 MET 29 HE3 -0.29 0.00 -0.01 -0.04 2.10 1.76 2crcA12 CYS 30 H -0.05 0.02 0.03 -0.55 8.50 7.95 2crcA12 CYS 30 HA -0.02 0.28 0.60 -0.75 4.58 4.69 2crcA12 CYS 30 HB2 0.01 0.10 0.11 -0.04 2.97 3.14 2crcA12 CYS 30 HB3 -0.00 0.05 0.02 -0.04 2.97 2.99 2crcA12 CYS 31 H -0.02 0.04 -1.16 -0.55 8.50 6.82 2crcA12 CYS 31 HA 0.06 0.26 -0.06 -0.75 4.58 4.08 2crcA12 CYS 31 HB2 0.01 0.04 -0.32 -0.04 2.97 2.66 2crcA12 CYS 31 HB3 0.03 -0.03 0.12 -0.04 2.97 3.05 2crcA12 ARG 32 H 0.09 -0.21 -0.82 -0.55 8.46 6.96 2crcA12 ARG 32 HA 0.05 0.13 0.66 -0.75 4.34 4.42 2crcA12 ARG 32 HB2 0.06 0.06 0.00 -0.04 1.90 1.98 2crcA12 ARG 32 HB3 0.12 -0.20 0.07 -0.04 1.80 1.76 2crcA12 ARG 32 HG2 0.05 0.21 -0.18 -0.04 1.67 1.70 2crcA12 ARG 32 HG3 0.04 0.01 -0.01 -0.04 1.67 1.66 2crcA12 ARG 32 HD2 0.07 -0.18 -0.07 -0.04 3.22 2.99 2crcA12 ARG 32 HD3 0.08 0.03 -0.10 -0.04 3.22 3.20 2crcA12 ALA 33 H 0.04 0.17 0.19 -0.55 8.40 8.26 2crcA12 ALA 33 HA 0.03 -0.01 0.37 -0.75 4.34 3.98 2crcA12 ALA 33 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2crcA12 ARG 34 H -0.21 0.47 0.33 -0.55 8.46 8.50 2crcA12 ARG 34 HA -0.84 0.03 0.47 -0.75 4.34 3.25 2crcA12 ARG 34 HB2 -1.92 -0.04 -0.11 -0.04 1.90 -0.21 2crcA12 ARG 34 HB3 -0.66 -0.01 0.16 -0.04 1.80 1.25 2crcA12 ARG 34 HG2 -0.79 0.10 -0.34 -0.04 1.67 0.60 2crcA12 ARG 34 HG3 -2.85 -0.06 -0.07 -0.04 1.67 -1.35 2crcA12 ARG 34 HD2 -0.68 -0.01 -0.16 -0.04 3.22 2.32 2crcA12 ARG 34 HD3 -1.14 -0.01 -0.11 -0.04 3.22 1.92 2crcA12 PRO 35 HA -0.09 0.01 0.45 -0.51 4.44 4.30 2crcA12 PRO 35 HB2 -0.01 -0.12 0.03 -0.04 2.28 2.14 2crcA12 PRO 35 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 2crcA12 PRO 35 HG2 -0.06 0.00 0.10 -0.04 2.03 2.03 2crcA12 PRO 35 HG3 0.03 0.06 0.10 -0.04 2.03 2.17 2crcA12 PRO 35 HD2 -0.71 0.12 0.13 -0.04 3.68 3.18 2crcA12 PRO 35 HD3 -0.12 0.14 0.22 -0.04 3.65 3.85 2crcA12 GLU 36 H -0.07 0.13 0.19 -0.55 8.60 8.30 2crcA12 GLU 36 HA -0.08 0.14 0.30 -0.75 4.29 3.90 2crcA12 GLU 36 HB2 -0.04 -0.10 0.14 -0.04 2.09 2.05 2crcA12 GLU 36 HB3 -0.04 0.03 -0.04 -0.04 1.99 1.90 2crcA12 GLU 36 HG2 -0.06 0.05 0.05 -0.04 2.34 2.34 2crcA12 GLU 36 HG3 -0.06 0.03 0.09 -0.04 2.34 2.36 2crcA12 ALA 37 H -0.02 -0.03 -0.22 -0.55 8.40 7.58 2crcA12 ALA 37 HA -0.01 -0.01 0.27 -0.75 4.34 3.84 2crcA12 ALA 37 HB3 0.02 -0.02 0.03 -0.04 1.41 1.39 2crcA12 TYR 38 H 0.10 0.04 -0.31 -0.55 8.29 7.57 2crcA12 TYR 38 HA -0.02 -0.10 0.36 -0.75 4.56 4.05 2crcA12 TYR 38 HB2 0.02 -0.09 0.05 -0.04 3.06 2.99 2crcA12 TYR 38 HB3 -0.11 0.20 0.05 -0.04 2.98 3.08 2crcA12 TYR 38 HD2 -0.09 -0.01 -0.14 -0.04 7.15 6.87 2crcA12 TYR 38 HE2 0.05 -0.01 -0.16 -0.04 6.85 6.68 2crcA12 GLN 39 H -0.39 0.02 0.21 -0.55 8.47 7.76 2crcA12 GLN 39 HA -0.30 0.19 0.79 -0.75 4.36 4.29 2crcA12 GLN 39 HB2 -0.22 -0.07 0.15 -0.04 2.15 1.97 2crcA12 GLN 39 HB3 -0.19 -0.03 -0.02 -0.04 2.02 1.73 2crcA12 GLN 39 HG2 -0.11 -0.03 0.04 -0.04 2.40 2.26 2crcA12 GLN 39 HG3 -0.12 0.25 -0.00 -0.04 2.39 2.47 2crcA12 GLN 39 HE21 -0.08 0.04 0.06 -0.04 6.97 6.95 2crcA12 GLN 39 HE22 -0.05 -0.06 0.02 -0.04 7.69 7.56 2crcA12 VAL 40 H -0.23 0.19 0.16 -0.55 8.24 7.81 2crcA12 VAL 40 HA -0.22 0.20 0.91 -0.75 4.13 4.27 2crcA12 VAL 40 HB 0.13 0.03 -0.10 -0.04 2.12 2.14 2crcA12 VAL 40 HG13 -0.02 -0.01 -0.00 -0.04 0.97 0.89 2crcA12 VAL 40 HG23 0.11 0.01 -0.13 -0.04 0.95 0.90 2crcA12 PRO 41 HA -0.01 0.01 0.45 -0.51 4.44 4.39 2crcA12 PRO 41 HB2 0.10 -0.15 0.09 -0.04 2.28 2.28 2crcA12 PRO 41 HB3 -0.00 0.05 0.10 -0.04 2.02 2.13 2crcA12 PRO 41 HG2 -0.09 0.05 0.13 -0.04 2.03 2.08 2crcA12 PRO 41 HG3 -0.17 0.04 0.10 -0.04 2.03 1.96 2crcA12 PRO 41 HD2 -0.02 0.15 0.19 -0.04 3.68 3.96 2crcA12 PRO 41 HD3 -0.09 0.19 0.17 -0.04 3.65 3.88 2crcA12 ALA 42 H 0.01 0.19 0.28 -0.55 8.40 8.33 2crcA12 ALA 42 HA 0.05 0.14 0.32 -0.75 4.34 4.09 2crcA12 ALA 42 HB3 0.02 0.00 0.09 -0.04 1.41 1.48 2crcA12 SER 43 H 0.04 -0.02 -0.13 -0.55 8.46 7.82 2crcA12 SER 43 HA 0.03 0.05 0.32 -0.75 4.49 4.14 2crcA12 SER 43 HB2 0.03 -0.05 0.08 -0.04 3.95 3.98 2crcA12 SER 43 HB3 0.06 -0.01 -0.05 -0.04 3.93 3.89 2crcA12 TYR 44 H 0.18 -0.06 -0.46 -0.55 8.29 7.39 2crcA12 TYR 44 HA 0.02 -0.14 0.30 -0.75 4.56 3.99 2crcA12 TYR 44 HB2 0.03 -0.12 0.11 -0.04 3.06 3.04 2crcA12 TYR 44 HB3 0.04 0.19 -0.04 -0.04 2.98 3.12 2crcA12 TYR 44 HD2 0.04 0.04 -0.05 -0.04 7.15 7.14 2crcA12 TYR 44 HE2 0.03 -0.03 0.00 -0.04 6.85 6.80 2crcA12 GLN 45 H -0.64 -0.03 0.17 -0.55 8.47 7.42 2crcA12 GLN 45 HA -0.08 0.24 0.57 -0.75 4.36 4.34 2crcA12 GLN 45 HB2 -0.35 -0.04 0.14 -0.04 2.15 1.85 2crcA12 GLN 45 HB3 -0.13 -0.11 0.09 -0.04 2.02 1.82 2crcA12 GLN 45 HG2 -0.09 0.07 0.06 -0.04 2.40 2.40 2crcA12 GLN 45 HG3 -0.16 0.01 0.06 -0.04 2.39 2.27 2crcA12 GLN 45 HE21 -0.08 0.02 0.01 -0.04 6.97 6.87 2crcA12 GLN 45 HE22 -0.07 -0.01 0.00 -0.04 7.69 7.57 2crcA12 PRO 46 HA 0.07 0.16 0.37 -0.51 4.44 4.53 2crcA12 PRO 46 HB2 0.02 0.04 0.09 -0.04 2.28 2.40 2crcA12 PRO 46 HB3 0.03 0.07 0.13 -0.04 2.02 2.22 2crcA12 PRO 46 HG2 -0.01 0.02 -0.01 -0.04 2.03 1.99 2crcA12 PRO 46 HG3 0.00 0.06 0.10 -0.04 2.03 2.15 2crcA12 PRO 46 HD2 -0.05 -0.01 0.19 -0.04 3.68 3.77 2crcA12 PRO 46 HD3 -0.01 0.26 0.22 -0.04 3.65 4.08 2crcA12 SER 47 H -0.08 -0.03 -0.87 -0.55 8.46 6.94 2crcA12 SER 47 HA -0.04 -0.02 0.20 -0.75 4.49 3.88 2crcA12 SER 47 HB2 0.09 -0.02 -0.27 -0.04 3.95 3.71 2crcA12 SER 47 HB3 0.04 0.21 0.30 -0.04 3.93 4.44 2crcA12 GLY 48 H -0.02 -0.01 -0.31 -0.55 8.43 7.55 2crcA12 GLY 48 HA2 -0.01 0.06 0.33 -0.51 4.01 3.88 2crcA12 GLY 48 HA3 0.00 0.13 0.30 -0.51 4.01 3.93 2crcA12 PRO 49 HA -0.01 0.06 0.41 -0.51 4.44 4.40 2crcA12 PRO 49 HB2 -0.01 0.02 0.15 -0.04 2.28 2.39 2crcA12 PRO 49 HB3 -0.01 0.02 0.10 -0.04 2.02 2.08 2crcA12 PRO 49 HG2 -0.01 0.05 0.13 -0.04 2.03 2.16 2crcA12 PRO 49 HG3 -0.01 0.04 0.08 -0.04 2.03 2.09 2crcA12 PRO 49 HD2 -0.01 0.15 0.12 -0.04 3.68 3.90 2crcA12 PRO 49 HD3 -0.02 0.09 0.09 -0.04 3.65 3.76 2crcA12 SER 50 H -0.00 0.36 0.27 -0.55 8.46 8.54 2crcA12 SER 50 HA 0.00 0.13 0.89 -0.75 4.49 4.76 2crcA12 SER 50 HB2 0.01 0.02 0.18 -0.04 3.95 4.11 2crcA12 SER 50 HB3 0.01 0.03 0.02 -0.04 3.93 3.95 2crcA12 SER 51 H 0.00 0.18 0.08 -0.55 8.46 8.17 2crcA12 SER 51 HA 0.00 0.14 0.66 -0.75 4.49 4.53 2crcA12 SER 51 HB2 0.00 0.04 0.04 -0.04 3.95 3.99 2crcA12 SER 51 HB3 0.00 -0.08 0.08 -0.04 3.93 3.89 2crcA12 GLY 52 H 0.00 0.08 0.06 -0.55 8.43 8.02 2crcA12 GLY 52 HA2 0.00 0.20 0.50 -0.51 4.01 4.20 2crcA12 GLY 52 HA3 0.00 0.09 0.13 -0.51 4.01 3.73