============================================================================= 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 -1.694 -0.741 -4.080 -99.200 -91.000 TRP6 11 1.020 -0.454 -2.639 -4.732 -99.200 -91.000 PHE 18 1.000 -0.814 -8.027 2.069 -99.200 -91.000 TYR 38 0.840 -5.149 2.090 -6.251 -99.200 -91.000 TYR 44 0.840 -4.827 7.375 1.905 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2crcA16 GLY 1 HA2 -0.00 -0.04 0.17 -0.51 4.01 3.63 2crcA16 GLY 1 HA3 -0.00 -0.03 0.17 -0.51 4.01 3.64 2crcA16 SER 2 H -0.00 0.08 0.07 -0.55 8.46 8.06 2crcA16 SER 2 HA -0.00 0.04 0.40 -0.75 4.49 4.17 2crcA16 SER 2 HB2 -0.01 -0.03 -0.02 -0.04 3.95 3.85 2crcA16 SER 2 HB3 -0.01 0.03 0.10 -0.04 3.93 4.01 2crcA16 SER 3 H -0.00 0.20 0.14 -0.55 8.46 8.26 2crcA16 SER 3 HA -0.00 0.07 0.81 -0.75 4.49 4.62 2crcA16 SER 3 HB2 -0.00 0.01 0.10 -0.04 3.95 4.02 2crcA16 SER 3 HB3 -0.00 -0.03 0.00 -0.04 3.93 3.86 2crcA16 GLY 4 H 0.00 0.13 0.11 -0.55 8.43 8.12 2crcA16 GLY 4 HA2 0.00 0.06 0.28 -0.51 4.01 3.84 2crcA16 GLY 4 HA3 -0.00 0.17 0.71 -0.51 4.01 4.38 2crcA16 SER 5 H 0.00 0.02 0.00 -0.55 8.46 7.93 2crcA16 SER 5 HA -0.01 0.02 0.41 -0.75 4.49 4.16 2crcA16 SER 5 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 2crcA16 SER 5 HB3 -0.00 0.03 -0.08 -0.04 3.93 3.84 2crcA16 SER 6 H -0.01 0.11 0.21 -0.55 8.46 8.23 2crcA16 SER 6 HA 0.00 0.08 0.37 -0.75 4.49 4.19 2crcA16 SER 6 HB2 -0.01 0.04 0.13 -0.04 3.95 4.07 2crcA16 SER 6 HB3 -0.01 -0.11 0.16 -0.04 3.93 3.93 2crcA16 GLY 7 H -0.01 -0.02 -0.01 -0.55 8.43 7.85 2crcA16 GLY 7 HA2 -0.00 -0.00 0.31 -0.51 4.01 3.81 2crcA16 GLY 7 HA3 0.01 0.14 0.57 -0.51 4.01 4.23 2crcA16 PRO 8 HA 0.02 0.03 0.39 -0.51 4.44 4.37 2crcA16 PRO 8 HB2 -0.01 0.07 0.05 -0.04 2.28 2.35 2crcA16 PRO 8 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.04 2crcA16 PRO 8 HG2 -0.05 0.15 0.02 -0.04 2.03 2.11 2crcA16 PRO 8 HG3 -0.05 -0.01 0.07 -0.04 2.03 2.00 2crcA16 PRO 8 HD2 -0.03 0.09 0.20 -0.04 3.68 3.90 2crcA16 PRO 8 HD3 -0.02 -0.05 0.17 -0.04 3.65 3.71 2crcA16 VAL 9 H 0.05 -0.01 0.13 -0.55 8.24 7.85 2crcA16 VAL 9 HA 0.11 0.11 0.34 -0.75 4.13 3.93 2crcA16 VAL 9 HB 0.19 -0.07 0.12 -0.04 2.12 2.33 2crcA16 VAL 9 HG13 0.25 0.01 0.09 -0.04 0.97 1.28 2crcA16 VAL 9 HG23 0.09 -0.01 0.03 -0.04 0.95 1.03 2crcA16 GLY 10 H 0.08 0.02 0.08 -0.55 8.43 8.06 2crcA16 GLY 10 HA2 -0.07 -0.05 0.19 -0.51 4.01 3.58 2crcA16 GLY 10 HA3 -0.13 0.07 0.10 -0.51 4.01 3.54 2crcA16 TRP 11 H -0.57 0.70 0.06 -0.55 7.97 7.61 2crcA16 TRP 11 HA -0.31 0.13 0.76 -0.75 4.62 4.44 2crcA16 TRP 11 HB2 -0.56 -0.01 -0.10 -0.04 3.23 2.53 2crcA16 TRP 11 HB3 -1.82 -0.01 -0.06 -0.04 3.23 1.30 2crcA16 TRP 11 HD1 -0.34 -0.15 -0.06 -0.04 7.22 6.63 2crcA16 TRP 11 HE1 -0.07 0.31 -0.08 -0.04 10.20 10.32 2crcA16 TRP 11 HE3 -0.11 0.02 -0.44 -0.04 7.59 7.02 2crcA16 TRP 11 HZ2 -0.04 0.11 -0.32 -0.04 7.44 7.15 2crcA16 TRP 11 HZ3 -0.03 -0.13 -0.05 -0.04 7.13 6.88 2crcA16 TRP 11 HH2 -0.04 -0.12 -0.59 -0.04 7.19 6.40 2crcA16 GLN 12 H 0.02 0.23 0.00 -0.55 8.47 8.18 2crcA16 GLN 12 HA -0.11 -0.04 -0.22 -0.75 4.36 3.23 2crcA16 GLN 12 HB2 -0.00 0.08 0.01 -0.04 2.15 2.19 2crcA16 GLN 12 HB3 0.04 0.02 -0.04 -0.04 2.02 1.99 2crcA16 GLN 12 HG2 -0.01 -0.13 -0.23 -0.04 2.40 1.99 2crcA16 GLN 12 HG3 -0.08 -0.10 -0.49 -0.04 2.39 1.67 2crcA16 GLN 12 HE21 -0.04 0.19 0.09 -0.04 6.97 7.17 2crcA16 GLN 12 HE22 -0.03 -0.06 0.01 -0.04 7.69 7.57 2crcA16 CYS 13 H -0.07 0.47 0.14 -0.55 8.50 8.49 2crcA16 CYS 13 HA 0.52 0.27 0.36 -0.75 4.58 4.97 2crcA16 CYS 13 HB2 0.03 0.21 0.28 -0.04 2.97 3.45 2crcA16 CYS 13 HB3 0.11 -0.40 0.16 -0.04 2.97 2.80 2crcA16 PRO 14 HA 0.09 0.15 0.43 -0.51 4.44 4.60 2crcA16 PRO 14 HB2 0.05 0.02 0.12 -0.04 2.28 2.43 2crcA16 PRO 14 HB3 0.07 0.04 0.15 -0.04 2.02 2.25 2crcA16 PRO 14 HG2 0.08 0.03 -0.02 -0.04 2.03 2.08 2crcA16 PRO 14 HG3 0.04 0.05 0.09 -0.04 2.03 2.17 2crcA16 PRO 14 HD2 0.34 0.09 0.18 -0.04 3.68 4.25 2crcA16 PRO 14 HD3 0.32 0.22 0.13 -0.04 3.65 4.28 2crcA16 GLY 15 H 0.11 -0.20 -0.86 -0.55 8.43 6.93 2crcA16 GLY 15 HA2 0.05 0.30 0.95 -0.51 4.01 4.79 2crcA16 GLY 15 HA3 0.05 0.01 0.23 -0.51 4.01 3.79 2crcA16 CYS 16 H 0.08 -0.07 0.04 -0.55 8.50 8.00 2crcA16 CYS 16 HA 0.05 0.32 0.84 -0.75 4.58 5.03 2crcA16 CYS 16 HB2 0.07 0.09 0.14 -0.04 2.97 3.23 2crcA16 CYS 16 HB3 0.04 0.03 0.00 -0.04 2.97 3.00 2crcA16 THR 17 H 0.07 0.23 -0.16 -0.55 8.28 7.87 2crcA16 THR 17 HA 0.05 0.26 0.09 -0.75 4.39 4.03 2crcA16 THR 17 HB 0.00 -0.03 0.10 -0.04 4.32 4.35 2crcA16 THR 17 HG23 0.03 0.00 -0.18 -0.04 1.22 1.02 2crcA16 PHE 18 H 0.11 -0.06 -0.20 -0.55 8.34 7.64 2crcA16 PHE 18 HA -0.10 0.24 0.77 -0.75 4.62 4.79 2crcA16 PHE 18 HB2 -0.08 0.06 0.01 -0.04 3.15 3.10 2crcA16 PHE 18 HB3 -0.16 -0.13 0.19 -0.04 3.06 2.91 2crcA16 PHE 18 HD2 -0.18 0.02 -0.30 -0.04 7.28 6.78 2crcA16 PHE 18 HE2 -0.11 0.05 -0.07 -0.04 7.38 7.21 2crcA16 PHE 18 HZ -0.08 0.04 -0.03 -0.04 7.32 7.21 2crcA16 ILE 19 H -0.38 0.26 0.08 -0.55 8.25 7.65 2crcA16 ILE 19 HA -0.23 0.04 -0.06 -0.75 4.18 3.18 2crcA16 ILE 19 HB -0.32 -0.07 0.13 -0.04 1.89 1.59 2crcA16 ILE 19 HG12 -0.17 -0.02 0.04 -0.04 1.49 1.29 2crcA16 ILE 19 HG13 -0.14 -0.02 0.02 -0.04 1.21 1.03 2crcA16 ILE 19 HG23 -0.15 0.01 -0.20 -0.04 0.93 0.56 2crcA16 ILE 19 HD13 -0.08 0.04 -0.12 -0.04 0.88 0.68 2crcA16 ASN 20 H -0.61 0.54 0.31 -0.55 8.53 8.22 2crcA16 ASN 20 HA -0.18 -0.04 0.66 -0.75 4.76 4.45 2crcA16 ASN 20 HB2 -2.41 0.16 0.28 -0.04 2.88 0.86 2crcA16 ASN 20 HB3 -0.92 0.19 0.13 -0.04 2.79 2.15 2crcA16 ASN 20 HD21 -0.69 0.21 0.29 -0.04 7.03 6.80 2crcA16 ASN 20 HD22 -0.31 -0.43 0.17 -0.04 7.74 7.13 2crcA16 LYS 21 H -0.14 0.09 0.18 -0.55 8.42 7.99 2crcA16 LYS 21 HA -0.06 0.09 0.30 -0.75 4.32 3.90 2crcA16 LYS 21 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.94 2crcA16 LYS 21 HB3 0.04 -0.08 0.08 -0.04 1.79 1.78 2crcA16 LYS 21 HG2 0.01 0.05 0.05 -0.04 1.46 1.54 2crcA16 LYS 21 HG3 0.00 0.01 0.09 -0.04 1.46 1.52 2crcA16 LYS 21 HD2 0.08 0.00 0.02 -0.04 1.69 1.75 2crcA16 LYS 21 HD3 0.04 0.03 0.01 -0.04 1.68 1.72 2crcA16 LYS 21 HE2 0.03 -0.05 -0.00 -0.04 2.99 2.93 2crcA16 LYS 21 HE3 0.05 0.04 -0.01 -0.04 2.99 3.03 2crcA16 PRO 22 HA 0.31 0.15 0.41 -0.51 4.44 4.80 2crcA16 PRO 22 HB2 -0.34 0.10 0.00 -0.04 2.28 2.00 2crcA16 PRO 22 HB3 -0.00 -0.00 0.12 -0.04 2.02 2.09 2crcA16 PRO 22 HG2 -0.54 0.09 0.01 -0.04 2.03 1.56 2crcA16 PRO 22 HG3 -0.38 0.02 0.09 -0.04 2.03 1.72 2crcA16 PRO 22 HD2 0.07 0.10 0.20 -0.04 3.68 4.01 2crcA16 PRO 22 HD3 0.02 0.09 0.16 -0.04 3.65 3.89 2crcA16 THR 23 H 0.05 -0.01 -0.42 -0.55 8.28 7.34 2crcA16 THR 23 HA 0.06 0.19 0.62 -0.75 4.39 4.50 2crcA16 THR 23 HB 0.07 0.02 0.03 -0.04 4.32 4.40 2crcA16 THR 23 HG23 0.09 0.00 -0.09 -0.04 1.22 1.18 2crcA16 ARG 24 H 0.15 0.13 -0.40 -0.55 8.46 7.79 2crcA16 ARG 24 HA 0.13 0.18 0.78 -0.75 4.34 4.67 2crcA16 ARG 24 HB2 0.06 -0.09 0.01 -0.04 1.90 1.84 2crcA16 ARG 24 HB3 0.07 0.09 0.14 -0.04 1.80 2.06 2crcA16 ARG 24 HG2 0.13 -0.17 -0.12 -0.04 1.67 1.47 2crcA16 ARG 24 HG3 0.06 0.00 -0.04 -0.04 1.67 1.65 2crcA16 ARG 24 HD2 -0.05 0.02 -0.04 -0.04 3.22 3.10 2crcA16 ARG 24 HD3 -0.00 -0.02 -0.31 -0.04 3.22 2.84 2crcA16 PRO 25 HA -0.00 0.13 0.31 -0.51 4.44 4.36 2crcA16 PRO 25 HB2 -0.02 -0.04 0.07 -0.04 2.28 2.25 2crcA16 PRO 25 HB3 -0.01 0.06 0.05 -0.04 2.02 2.08 2crcA16 PRO 25 HG2 0.06 -0.03 -0.03 -0.04 2.03 1.99 2crcA16 PRO 25 HG3 0.04 0.04 0.04 -0.04 2.03 2.11 2crcA16 PRO 25 HD2 0.10 0.01 0.25 -0.04 3.68 4.00 2crcA16 PRO 25 HD3 0.10 0.42 0.10 -0.04 3.65 4.23 2crcA16 GLY 26 H 0.32 0.01 -0.89 -0.55 8.43 7.33 2crcA16 GLY 26 HA2 0.25 0.12 0.78 -0.51 4.01 4.64 2crcA16 GLY 26 HA3 0.15 0.02 0.15 -0.51 4.01 3.83 2crcA16 CYS 27 H 0.15 0.13 -0.18 -0.55 8.50 8.05 2crcA16 CYS 27 HA -0.16 0.28 0.84 -0.75 4.58 4.78 2crcA16 CYS 27 HB2 0.11 0.19 -0.00 -0.04 2.97 3.22 2crcA16 CYS 27 HB3 0.08 -0.07 -0.13 -0.04 2.97 2.81 2crcA16 GLU 28 H -0.53 0.07 0.15 -0.55 8.60 7.74 2crcA16 GLU 28 HA -0.20 0.28 0.83 -0.75 4.29 4.45 2crcA16 GLU 28 HB2 -0.43 0.04 0.01 -0.04 2.09 1.67 2crcA16 GLU 28 HB3 -0.90 -0.03 0.05 -0.04 1.99 1.07 2crcA16 GLU 28 HG2 -0.20 0.02 -0.04 -0.04 2.34 2.09 2crcA16 GLU 28 HG3 -0.15 0.04 0.03 -0.04 2.34 2.22 2crcA16 MET 29 H -0.56 -0.04 0.12 -0.55 8.47 7.44 2crcA16 MET 29 HA -0.15 0.21 0.51 -0.75 4.52 4.34 2crcA16 MET 29 HB2 -0.14 -0.16 0.22 -0.04 2.15 2.03 2crcA16 MET 29 HB3 -0.04 0.11 0.05 -0.04 2.03 2.11 2crcA16 MET 29 HG2 -0.26 -0.04 0.03 -0.04 2.63 2.32 2crcA16 MET 29 HG3 0.19 0.07 0.04 -0.04 2.56 2.82 2crcA16 MET 29 HE3 0.01 0.01 -0.03 -0.04 2.10 2.04 2crcA16 CYS 30 H -0.07 0.02 0.04 -0.55 8.50 7.95 2crcA16 CYS 30 HA -0.02 0.30 0.63 -0.75 4.58 4.73 2crcA16 CYS 30 HB2 0.01 0.10 0.11 -0.04 2.97 3.15 2crcA16 CYS 30 HB3 0.00 0.05 0.01 -0.04 2.97 2.99 2crcA16 CYS 31 H -0.08 0.01 -1.02 -0.55 8.50 6.87 2crcA16 CYS 31 HA -0.01 0.13 0.03 -0.75 4.58 3.98 2crcA16 CYS 31 HB2 -0.00 -0.02 0.11 -0.04 2.97 3.02 2crcA16 CYS 31 HB3 -0.03 0.11 -0.13 -0.04 2.97 2.88 2crcA16 ARG 32 H 0.04 -0.23 -0.84 -0.55 8.46 6.88 2crcA16 ARG 32 HA 0.04 0.11 0.55 -0.75 4.34 4.28 2crcA16 ARG 32 HB2 0.04 0.05 0.01 -0.04 1.90 1.97 2crcA16 ARG 32 HB3 0.10 -0.21 0.05 -0.04 1.80 1.69 2crcA16 ARG 32 HG2 0.08 0.10 -0.18 -0.04 1.67 1.63 2crcA16 ARG 32 HG3 0.04 0.05 -0.07 -0.04 1.67 1.64 2crcA16 ARG 32 HD2 0.03 0.02 -0.03 -0.04 3.22 3.20 2crcA16 ARG 32 HD3 0.06 -0.17 -0.11 -0.04 3.22 2.96 2crcA16 ALA 33 H 0.03 0.14 0.22 -0.55 8.40 8.24 2crcA16 ALA 33 HA 0.02 -0.00 0.38 -0.75 4.34 3.98 2crcA16 ALA 33 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 2crcA16 ARG 34 H -0.16 0.42 0.30 -0.55 8.46 8.46 2crcA16 ARG 34 HA -0.95 0.03 0.38 -0.75 4.34 3.05 2crcA16 ARG 34 HB2 -1.39 0.00 -0.11 -0.04 1.90 0.36 2crcA16 ARG 34 HB3 -0.58 -0.05 0.11 -0.04 1.80 1.24 2crcA16 ARG 34 HG2 -0.91 0.08 -0.34 -0.04 1.67 0.46 2crcA16 ARG 34 HG3 -3.38 -0.04 -0.06 -0.04 1.67 -1.85 2crcA16 ARG 34 HD2 -0.70 -0.02 -0.18 -0.04 3.22 2.28 2crcA16 ARG 34 HD3 -0.97 0.01 -0.12 -0.04 3.22 2.10 2crcA16 PRO 35 HA -0.11 0.02 0.45 -0.51 4.44 4.30 2crcA16 PRO 35 HB2 -0.03 -0.11 0.05 -0.04 2.28 2.16 2crcA16 PRO 35 HB3 -0.03 0.04 0.12 -0.04 2.02 2.12 2crcA16 PRO 35 HG2 -0.11 -0.01 0.10 -0.04 2.03 1.97 2crcA16 PRO 35 HG3 0.04 0.06 0.07 -0.04 2.03 2.16 2crcA16 PRO 35 HD2 -0.97 0.12 0.12 -0.04 3.68 2.91 2crcA16 PRO 35 HD3 -0.14 0.13 0.19 -0.04 3.65 3.80 2crcA16 GLU 36 H -0.09 0.15 0.20 -0.55 8.60 8.31 2crcA16 GLU 36 HA -0.09 0.11 0.28 -0.75 4.29 3.83 2crcA16 GLU 36 HB2 -0.05 -0.11 0.12 -0.04 2.09 2.02 2crcA16 GLU 36 HB3 -0.05 0.03 -0.01 -0.04 1.99 1.92 2crcA16 GLU 36 HG2 -0.06 0.03 0.06 -0.04 2.34 2.32 2crcA16 GLU 36 HG3 -0.07 0.05 0.12 -0.04 2.34 2.40 2crcA16 ALA 37 H -0.03 -0.06 -0.32 -0.55 8.40 7.45 2crcA16 ALA 37 HA -0.02 -0.02 0.28 -0.75 4.34 3.82 2crcA16 ALA 37 HB3 0.01 -0.02 0.01 -0.04 1.41 1.36 2crcA16 TYR 38 H 0.07 0.06 -0.20 -0.55 8.29 7.67 2crcA16 TYR 38 HA -0.02 -0.08 0.33 -0.75 4.56 4.03 2crcA16 TYR 38 HB2 -0.01 -0.09 0.05 -0.04 3.06 2.98 2crcA16 TYR 38 HB3 -0.19 0.17 0.01 -0.04 2.98 2.93 2crcA16 TYR 38 HD2 -0.09 -0.00 -0.19 -0.04 7.15 6.82 2crcA16 TYR 38 HE2 0.05 0.01 -0.16 -0.04 6.85 6.70 2crcA16 GLN 39 H -0.73 0.09 0.17 -0.55 8.47 7.45 2crcA16 GLN 39 HA -0.30 0.20 0.93 -0.75 4.36 4.44 2crcA16 GLN 39 HB2 -0.18 -0.01 0.00 -0.04 2.15 1.92 2crcA16 GLN 39 HB3 -0.16 0.14 -0.03 -0.04 2.02 1.93 2crcA16 GLN 39 HG2 -0.18 0.01 0.06 -0.04 2.40 2.24 2crcA16 GLN 39 HG3 -0.27 -0.04 0.01 -0.04 2.39 2.05 2crcA16 GLN 39 HE21 -0.11 0.04 -0.20 -0.04 6.97 6.66 2crcA16 GLN 39 HE22 -0.06 -0.05 -0.04 -0.04 7.69 7.49 2crcA16 VAL 40 H -0.20 0.15 0.09 -0.55 8.24 7.73 2crcA16 VAL 40 HA -0.15 0.11 0.50 -0.75 4.13 3.84 2crcA16 VAL 40 HB -0.05 -0.06 0.08 -0.04 2.12 2.04 2crcA16 VAL 40 HG13 -0.05 -0.01 -0.25 -0.04 0.97 0.62 2crcA16 VAL 40 HG23 0.08 0.04 -0.02 -0.04 0.95 1.01 2crcA16 PRO 41 HA -0.03 0.00 0.41 -0.51 4.44 4.32 2crcA16 PRO 41 HB2 0.09 0.05 -0.08 -0.04 2.28 2.29 2crcA16 PRO 41 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 2crcA16 PRO 41 HG2 0.08 0.01 0.03 -0.04 2.03 2.11 2crcA16 PRO 41 HG3 0.10 0.03 0.08 -0.04 2.03 2.19 2crcA16 PRO 41 HD2 -0.06 0.06 0.18 -0.04 3.68 3.82 2crcA16 PRO 41 HD3 -0.05 0.25 0.25 -0.04 3.65 4.06 2crcA16 ALA 42 H -0.00 0.15 0.17 -0.55 8.40 8.18 2crcA16 ALA 42 HA 0.03 0.09 0.31 -0.75 4.34 4.01 2crcA16 ALA 42 HB3 0.01 -0.00 0.10 -0.04 1.41 1.48 2crcA16 SER 43 H 0.05 0.02 -0.28 -0.55 8.46 7.70 2crcA16 SER 43 HA 0.05 0.09 0.55 -0.75 4.49 4.43 2crcA16 SER 43 HB2 0.05 -0.00 0.16 -0.04 3.95 4.12 2crcA16 SER 43 HB3 0.03 0.00 0.05 -0.04 3.93 3.97 2crcA16 TYR 44 H 0.13 0.42 0.18 -0.55 8.29 8.47 2crcA16 TYR 44 HA 0.03 0.04 0.76 -0.75 4.56 4.63 2crcA16 TYR 44 HB2 0.04 0.15 -0.24 -0.04 3.06 2.96 2crcA16 TYR 44 HB3 0.04 0.02 -0.04 -0.04 2.98 2.96 2crcA16 TYR 44 HD2 0.05 0.00 -0.15 -0.04 7.15 7.01 2crcA16 TYR 44 HE2 0.05 -0.05 -0.00 -0.04 6.85 6.81 2crcA16 GLN 45 H -0.47 0.12 0.12 -0.55 8.47 7.70 2crcA16 GLN 45 HA -0.07 0.16 0.60 -0.75 4.36 4.29 2crcA16 GLN 45 HB2 -0.17 0.04 0.14 -0.04 2.15 2.12 2crcA16 GLN 45 HB3 -0.23 -0.02 0.12 -0.04 2.02 1.85 2crcA16 GLN 45 HG2 -0.06 -0.15 0.08 -0.04 2.40 2.23 2crcA16 GLN 45 HG3 -0.06 0.06 0.08 -0.04 2.39 2.43 2crcA16 GLN 45 HE21 -0.03 0.00 0.02 -0.04 6.97 6.92 2crcA16 GLN 45 HE22 -0.03 0.03 0.00 -0.04 7.69 7.65 2crcA16 PRO 46 HA 0.12 0.14 0.36 -0.51 4.44 4.56 2crcA16 PRO 46 HB2 0.04 0.02 0.05 -0.04 2.28 2.35 2crcA16 PRO 46 HB3 0.06 0.08 0.12 -0.04 2.02 2.25 2crcA16 PRO 46 HG2 0.01 -0.10 0.04 -0.04 2.03 1.94 2crcA16 PRO 46 HG3 0.02 0.07 0.10 -0.04 2.03 2.19 2crcA16 PRO 46 HD2 -0.02 0.01 0.26 -0.04 3.68 3.90 2crcA16 PRO 46 HD3 0.02 0.29 0.29 -0.04 3.65 4.22 2crcA16 SER 47 H -0.06 -0.05 -0.80 -0.55 8.46 7.01 2crcA16 SER 47 HA -0.04 -0.00 0.23 -0.75 4.49 3.93 2crcA16 SER 47 HB2 0.04 0.19 -0.30 -0.04 3.95 3.84 2crcA16 SER 47 HB3 0.01 -0.01 0.21 -0.04 3.93 4.11 2crcA16 GLY 48 H -0.01 -0.06 -0.16 -0.55 8.43 7.65 2crcA16 GLY 48 HA2 0.01 0.13 0.28 -0.51 4.01 3.92 2crcA16 GLY 48 HA3 0.00 -0.05 0.29 -0.51 4.01 3.74 2crcA16 PRO 49 HA 0.00 0.16 0.42 -0.51 4.44 4.52 2crcA16 PRO 49 HB2 0.00 0.01 0.01 -0.04 2.28 2.26 2crcA16 PRO 49 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 2crcA16 PRO 49 HG2 0.00 -0.05 0.05 -0.04 2.03 1.99 2crcA16 PRO 49 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 2crcA16 PRO 49 HD2 0.01 0.04 0.23 -0.04 3.68 3.91 2crcA16 PRO 49 HD3 0.01 0.20 0.18 -0.04 3.65 4.00 2crcA16 SER 50 H -0.00 -0.01 -0.61 -0.55 8.46 7.29 2crcA16 SER 50 HA -0.00 -0.02 0.19 -0.75 4.49 3.90 2crcA16 SER 50 HB2 -0.01 0.02 -0.15 -0.04 3.95 3.77 2crcA16 SER 50 HB3 -0.00 0.27 0.08 -0.04 3.93 4.24 2crcA16 SER 51 H 0.00 0.09 -0.12 -0.55 8.46 7.89 2crcA16 SER 51 HA 0.00 0.19 0.83 -0.75 4.49 4.75 2crcA16 SER 51 HB2 0.00 -0.02 -0.02 -0.04 3.95 3.87 2crcA16 SER 51 HB3 0.00 0.15 -0.24 -0.04 3.93 3.81 2crcA16 GLY 52 H 0.00 0.19 0.02 -0.55 8.43 8.10 2crcA16 GLY 52 HA2 0.00 0.11 0.21 -0.51 4.01 3.83 2crcA16 GLY 52 HA3 0.00 0.05 0.18 -0.51 4.01 3.74