============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 3 0.840 -20.929 9.305 -4.741 -99.200 -91.000 TRP 18 1.040 -7.439 -6.126 -5.816 -99.200 -91.000 TRP6 18 1.020 -9.627 -6.852 -6.311 -99.200 -91.000 PHE 22 1.000 0.030 -3.612 -7.525 -99.200 -91.000 TYR 26 0.840 3.174 -0.493 -5.468 -99.200 -91.000 PHE 33 1.000 13.918 -1.327 -7.977 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cw5A9 VAL 1 H 0.05 0.00 0.06 -0.55 8.24 7.80 1cw5A9 VAL 1 HA 0.15 -0.01 0.11 -0.75 4.13 3.62 1cw5A9 VAL 1 HB -0.02 -0.02 0.12 -0.04 2.12 2.15 1cw5A9 VAL 1 HG13 0.01 0.01 0.04 -0.04 0.97 0.98 1cw5A9 VAL 1 HG23 0.02 -0.01 0.03 -0.04 0.95 0.95 1cw5A9 ASN 2 H 0.10 0.17 0.02 -0.55 8.53 8.28 1cw5A9 ASN 2 HA 0.08 0.07 0.55 -0.75 4.76 4.71 1cw5A9 ASN 2 HB2 0.04 -0.02 0.12 -0.04 2.88 2.97 1cw5A9 ASN 2 HB3 0.03 0.03 0.21 -0.04 2.79 3.01 1cw5A9 ASN 2 HD21 0.03 -0.03 -0.01 -0.04 7.03 6.97 1cw5A9 ASN 2 HD22 0.02 0.01 -0.02 -0.04 7.74 7.71 1cw5A9 TYR 3 H 0.26 0.42 0.00 -0.55 8.29 8.43 1cw5A9 TYR 3 HA 0.01 0.13 0.53 -0.75 4.56 4.47 1cw5A9 TYR 3 HB2 0.01 0.01 0.10 -0.04 3.06 3.13 1cw5A9 TYR 3 HB3 0.01 0.09 -0.01 -0.04 2.98 3.03 1cw5A9 TYR 3 HD2 0.01 -0.04 -0.21 -0.04 7.15 6.87 1cw5A9 TYR 3 HE2 0.01 -0.03 -0.07 -0.04 6.85 6.71 1cw5A9 GLY 4 H 0.12 0.02 0.01 -0.55 8.43 8.03 1cw5A9 GLY 4 HA2 0.06 -0.02 0.32 -0.51 4.01 3.86 1cw5A9 GLY 4 HA3 0.05 0.03 0.26 -0.51 4.01 3.84 1cw5A9 ASN 5 H 0.02 0.06 0.11 -0.55 8.53 8.18 1cw5A9 ASN 5 HA 0.01 -0.03 0.34 -0.75 4.76 4.33 1cw5A9 ASN 5 HB2 0.01 0.10 -0.32 -0.04 2.88 2.62 1cw5A9 ASN 5 HB3 0.00 0.03 0.20 -0.04 2.79 2.98 1cw5A9 ASN 5 HD21 0.02 -0.14 -0.02 -0.04 7.03 6.85 1cw5A9 ASN 5 HD22 0.01 0.02 -0.00 -0.04 7.74 7.73 1cw5A9 GLY 6 H 0.00 -0.05 -0.02 -0.55 8.43 7.82 1cw5A9 GLY 6 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.77 1cw5A9 GLY 6 HA3 -0.03 0.25 0.59 -0.51 4.01 4.32 1cw5A9 VAL 7 H -0.00 0.26 -0.06 -0.55 8.24 7.90 1cw5A9 VAL 7 HA -0.01 0.07 0.67 -0.75 4.13 4.10 1cw5A9 VAL 7 HB -0.04 -0.09 0.01 -0.04 2.12 1.97 1cw5A9 VAL 7 HG13 -0.14 0.02 -0.07 -0.04 0.97 0.73 1cw5A9 VAL 7 HG23 -0.25 0.04 0.09 -0.04 0.95 0.78 1cw5A9 SER 8 H 0.02 0.25 -0.02 -0.55 8.46 8.17 1cw5A9 SER 8 HA 0.07 0.12 0.70 -0.75 4.49 4.62 1cw5A9 SER 8 HB2 0.03 -0.01 0.07 -0.04 3.95 4.00 1cw5A9 SER 8 HB3 0.03 0.07 0.02 -0.04 3.93 4.01 1cw5A9 CYS 9 H 0.05 0.18 0.08 -0.55 8.50 8.27 1cw5A9 CYS 9 HA 0.03 0.29 0.92 -0.75 4.58 5.06 1cw5A9 CYS 9 HB2 0.03 -0.08 0.12 -0.04 2.97 3.00 1cw5A9 CYS 9 HB3 0.03 0.10 -0.07 -0.04 2.97 2.99 1cw5A9 SER 10 H 0.02 0.18 0.15 -0.55 8.46 8.26 1cw5A9 SER 10 HA 0.02 0.17 0.38 -0.75 4.49 4.31 1cw5A9 SER 10 HB2 0.02 -0.08 0.17 -0.04 3.95 4.02 1cw5A9 SER 10 HB3 0.02 0.02 0.07 -0.04 3.93 4.00 1cw5A9 LYS 11 H 0.03 -0.05 -0.51 -0.55 8.42 7.34 1cw5A9 LYS 11 HA 0.03 -0.00 0.20 -0.75 4.32 3.79 1cw5A9 LYS 11 HB2 0.02 0.09 -0.32 -0.04 1.87 1.61 1cw5A9 LYS 11 HB3 0.02 0.09 0.22 -0.04 1.79 2.07 1cw5A9 LYS 11 HG2 0.02 -0.05 0.08 -0.04 1.46 1.48 1cw5A9 LYS 11 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 1cw5A9 LYS 11 HD2 0.01 0.02 0.03 -0.04 1.69 1.70 1cw5A9 LYS 11 HD3 0.01 0.01 0.07 -0.04 1.68 1.74 1cw5A9 LYS 11 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 1cw5A9 LYS 11 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 1cw5A9 THR 12 H 0.03 -0.09 -0.50 -0.55 8.28 7.16 1cw5A9 THR 12 HA 0.03 0.25 0.73 -0.75 4.39 4.65 1cw5A9 THR 12 HB 0.02 0.10 -0.01 -0.04 4.32 4.39 1cw5A9 THR 12 HG23 0.03 -0.01 0.05 -0.04 1.22 1.24 1cw5A9 LYS 13 H 0.04 0.00 0.03 -0.55 8.42 7.94 1cw5A9 LYS 13 HA 0.05 0.20 0.52 -0.75 4.32 4.34 1cw5A9 LYS 13 HB2 0.04 0.06 0.17 -0.04 1.87 2.09 1cw5A9 LYS 13 HB3 0.04 0.02 0.08 -0.04 1.79 1.88 1cw5A9 LYS 13 HG2 0.03 -0.08 -0.15 -0.04 1.46 1.22 1cw5A9 LYS 13 HG3 0.03 0.06 0.00 -0.04 1.46 1.51 1cw5A9 LYS 13 HD2 0.03 -0.04 0.07 -0.04 1.69 1.70 1cw5A9 LYS 13 HD3 0.03 -0.08 0.04 -0.04 1.68 1.63 1cw5A9 LYS 13 HE2 0.02 0.02 0.03 -0.04 2.99 3.01 1cw5A9 LYS 13 HE3 0.03 0.04 0.02 -0.04 2.99 3.03 1cw5A9 CYS 14 H 0.04 0.06 -0.96 -0.55 8.50 7.10 1cw5A9 CYS 14 HA 0.04 0.15 0.85 -0.75 4.58 4.86 1cw5A9 CYS 14 HB2 0.04 -0.08 -0.08 -0.04 2.97 2.81 1cw5A9 CYS 14 HB3 0.05 0.06 -0.10 -0.04 2.97 2.94 1cw5A9 SER 15 H 0.04 0.08 0.10 -0.55 8.46 8.14 1cw5A9 SER 15 HA 0.04 0.04 0.31 -0.75 4.49 4.12 1cw5A9 SER 15 HB2 0.05 -0.04 -0.31 -0.04 3.95 3.61 1cw5A9 SER 15 HB3 0.05 0.10 0.04 -0.04 3.93 4.07 1cw5A9 VAL 16 H 0.03 0.18 0.06 -0.55 8.24 7.97 1cw5A9 VAL 16 HA 0.07 0.06 0.56 -0.75 4.13 4.06 1cw5A9 VAL 16 HB 0.02 0.03 0.05 -0.04 2.12 2.18 1cw5A9 VAL 16 HG13 0.05 -0.01 -0.10 -0.04 0.97 0.86 1cw5A9 VAL 16 HG23 0.04 0.02 -0.35 -0.04 0.95 0.62 1cw5A9 ASN 17 H 0.09 0.06 0.15 -0.55 8.53 8.28 1cw5A9 ASN 17 HA -0.07 0.27 0.97 -0.75 4.76 5.18 1cw5A9 ASN 17 HB2 0.06 0.01 -0.03 -0.04 2.88 2.88 1cw5A9 ASN 17 HB3 0.16 0.03 0.07 -0.04 2.79 3.00 1cw5A9 ASN 17 HD21 0.13 0.01 -0.00 -0.04 7.03 7.12 1cw5A9 ASN 17 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 1cw5A9 TRP 18 H 0.24 0.13 0.16 -0.55 7.97 7.95 1cw5A9 TRP 18 HA 0.05 0.19 0.89 -0.75 4.62 5.00 1cw5A9 TRP 18 HB2 0.01 0.03 0.11 -0.04 3.23 3.33 1cw5A9 TRP 18 HB3 0.01 0.05 0.24 -0.04 3.23 3.49 1cw5A9 TRP 18 HD1 0.05 -0.11 0.09 -0.04 7.22 7.21 1cw5A9 TRP 18 HE1 0.01 0.03 0.02 -0.04 10.20 10.22 1cw5A9 TRP 18 HE3 -0.01 -0.05 -0.05 -0.04 7.59 7.45 1cw5A9 TRP 18 HZ2 -0.00 0.02 0.01 -0.04 7.44 7.42 1cw5A9 TRP 18 HZ3 -0.01 0.02 -0.01 -0.04 7.13 7.09 1cw5A9 TRP 18 HH2 -0.01 0.03 -0.00 -0.04 7.19 7.17 1cw5A9 GLY 19 H 0.12 0.03 -0.26 -0.55 8.43 7.78 1cw5A9 GLY 19 HA2 0.25 0.27 0.81 -0.51 4.01 4.83 1cw5A9 GLY 19 HA3 0.14 0.14 0.27 -0.51 4.01 4.06 1cw5A9 GLN 20 H 0.06 0.05 -0.04 -0.55 8.47 8.00 1cw5A9 GLN 20 HA 0.04 0.15 0.41 -0.75 4.36 4.21 1cw5A9 GLN 20 HB2 0.01 0.01 0.06 -0.04 2.15 2.20 1cw5A9 GLN 20 HB3 -0.01 0.04 0.02 -0.04 2.02 2.03 1cw5A9 GLN 20 HG2 0.00 0.00 0.03 -0.04 2.40 2.39 1cw5A9 GLN 20 HG3 0.00 0.03 0.01 -0.04 2.39 2.40 1cw5A9 GLN 20 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1cw5A9 GLN 20 HE22 -0.02 0.04 -0.01 -0.04 7.69 7.65 1cw5A9 ALA 21 H 0.05 0.05 -0.22 -0.55 8.40 7.74 1cw5A9 ALA 21 HA 0.06 0.16 0.39 -0.75 4.34 4.19 1cw5A9 ALA 21 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 1cw5A9 PHE 22 H 0.39 0.14 -0.20 -0.55 8.34 8.12 1cw5A9 PHE 22 HA 0.19 0.06 0.32 -0.75 4.62 4.43 1cw5A9 PHE 22 HB2 0.24 0.04 0.14 -0.04 3.15 3.53 1cw5A9 PHE 22 HB3 0.21 0.11 0.04 -0.04 3.06 3.38 1cw5A9 PHE 22 HD2 0.08 0.01 0.02 -0.04 7.28 7.35 1cw5A9 PHE 22 HE2 -0.17 0.03 0.01 -0.04 7.38 7.21 1cw5A9 PHE 22 HZ -0.17 0.03 0.02 -0.04 7.32 7.16 1cw5A9 GLN 23 H 0.20 0.30 -0.69 -0.55 8.47 7.73 1cw5A9 GLN 23 HA -0.09 0.00 0.63 -0.75 4.36 4.14 1cw5A9 GLN 23 HB2 0.16 0.06 0.13 -0.04 2.15 2.46 1cw5A9 GLN 23 HB3 0.02 0.05 0.14 -0.04 2.02 2.20 1cw5A9 GLN 23 HG2 -0.22 -0.05 -0.15 -0.04 2.40 1.94 1cw5A9 GLN 23 HG3 -0.08 -0.03 0.04 -0.04 2.39 2.29 1cw5A9 GLN 23 HE21 0.07 -0.01 -0.02 -0.04 6.97 6.97 1cw5A9 GLN 23 HE22 0.03 0.00 -0.04 -0.04 7.69 7.63 1cw5A9 GLU 24 H -0.00 0.54 -0.00 -0.55 8.60 8.59 1cw5A9 GLU 24 HA -0.10 0.03 0.40 -0.75 4.29 3.87 1cw5A9 GLU 24 HB2 -0.01 0.15 0.22 -0.04 2.09 2.40 1cw5A9 GLU 24 HB3 -0.00 0.02 0.08 -0.04 1.99 2.04 1cw5A9 GLU 24 HG2 -0.04 -0.02 0.10 -0.04 2.34 2.33 1cw5A9 GLU 24 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.29 1cw5A9 ARG 25 H -0.00 0.40 -0.42 -0.55 8.46 7.88 1cw5A9 ARG 25 HA 0.01 0.11 0.53 -0.75 4.34 4.23 1cw5A9 ARG 25 HB2 0.12 0.17 0.02 -0.04 1.90 2.17 1cw5A9 ARG 25 HB3 0.10 0.01 -0.04 -0.04 1.80 1.83 1cw5A9 ARG 25 HG2 0.07 0.00 -0.05 -0.04 1.67 1.65 1cw5A9 ARG 25 HG3 0.13 -0.04 -0.06 -0.04 1.67 1.66 1cw5A9 ARG 25 HD2 0.08 -0.01 -0.03 -0.04 3.22 3.23 1cw5A9 ARG 25 HD3 0.04 0.01 0.08 -0.04 3.22 3.31 1cw5A9 TYR 26 H -0.13 0.59 -0.00 -0.55 8.29 8.19 1cw5A9 TYR 26 HA -0.15 0.06 0.59 -0.75 4.56 4.31 1cw5A9 TYR 26 HB2 -0.41 -0.03 0.12 -0.04 3.06 2.69 1cw5A9 TYR 26 HB3 -1.16 0.22 0.27 -0.04 2.98 2.27 1cw5A9 TYR 26 HD2 -0.48 0.18 -0.13 -0.04 7.15 6.68 1cw5A9 TYR 26 HE2 -0.06 -0.01 -0.02 -0.04 6.85 6.72 1cw5A9 THR 27 H -1.21 0.42 0.21 -0.55 8.28 7.15 1cw5A9 THR 27 HA -0.51 -0.04 0.39 -0.75 4.39 3.48 1cw5A9 THR 27 HB -0.37 0.09 -0.01 -0.04 4.32 3.99 1cw5A9 THR 27 HG23 -0.23 -0.02 0.05 -0.04 1.22 0.98 1cw5A9 ALA 28 H -0.19 0.14 -1.01 -0.55 8.40 6.79 1cw5A9 ALA 28 HA -0.07 0.05 0.49 -0.75 4.34 4.05 1cw5A9 ALA 28 HB3 -0.05 0.04 0.07 -0.04 1.41 1.44 1cw5A9 GLY 29 H -0.03 0.39 -0.00 -0.55 8.43 8.24 1cw5A9 GLY 29 HA2 0.03 0.04 0.49 -0.51 4.01 4.06 1cw5A9 GLY 29 HA3 0.03 0.07 0.36 -0.51 4.01 3.96 1cw5A9 ILE 30 H 0.04 0.87 0.05 -0.55 8.25 8.66 1cw5A9 ILE 30 HA 0.30 0.04 0.40 -0.75 4.18 4.16 1cw5A9 ILE 30 HB 0.10 0.00 0.01 -0.04 1.89 1.96 1cw5A9 ILE 30 HG12 0.17 0.14 0.07 -0.04 1.49 1.83 1cw5A9 ILE 30 HG13 0.35 -0.05 -0.07 -0.04 1.21 1.40 1cw5A9 ILE 30 HG23 0.30 -0.01 -0.12 -0.04 0.93 1.07 1cw5A9 ILE 30 HD13 0.06 -0.00 -0.00 -0.04 0.88 0.89 1cw5A9 ASN 31 H 0.00 0.40 -0.30 -0.55 8.53 8.09 1cw5A9 ASN 31 HA -0.03 -0.00 0.40 -0.75 4.76 4.37 1cw5A9 ASN 31 HB2 -0.06 0.17 0.22 -0.04 2.88 3.17 1cw5A9 ASN 31 HB3 -0.04 0.08 0.15 -0.04 2.79 2.94 1cw5A9 ASN 31 HD21 -0.05 0.01 0.05 -0.04 7.03 7.00 1cw5A9 ASN 31 HD22 -0.04 -0.03 0.02 -0.04 7.74 7.65 1cw5A9 SER 32 H 0.02 0.44 -0.26 -0.55 8.46 8.11 1cw5A9 SER 32 HA -0.01 -0.01 0.40 -0.75 4.49 4.12 1cw5A9 SER 32 HB2 0.01 0.08 0.14 -0.04 3.95 4.13 1cw5A9 SER 32 HB3 0.05 0.13 0.13 -0.04 3.93 4.19 1cw5A9 PHE 33 H 0.18 0.46 -0.33 -0.55 8.34 8.10 1cw5A9 PHE 33 HA 0.00 -0.03 0.38 -0.75 4.62 4.22 1cw5A9 PHE 33 HB2 0.01 -0.05 0.12 -0.04 3.15 3.19 1cw5A9 PHE 33 HB3 0.01 0.13 0.24 -0.04 3.06 3.40 1cw5A9 PHE 33 HD2 0.01 0.03 0.08 -0.04 7.28 7.36 1cw5A9 PHE 33 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.30 1cw5A9 PHE 33 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.24 1cw5A9 VAL 34 H -0.35 0.45 -0.29 -0.55 8.24 7.49 1cw5A9 VAL 34 HA -0.79 0.04 0.42 -0.75 4.13 3.05 1cw5A9 VAL 34 HB -0.21 0.02 0.19 -0.04 2.12 2.09 1cw5A9 VAL 34 HG13 -0.22 -0.02 -0.03 -0.04 0.97 0.66 1cw5A9 VAL 34 HG23 -0.39 0.01 0.11 -0.04 0.95 0.64 1cw5A9 SER 35 H -0.13 0.44 0.04 -0.55 8.46 8.26 1cw5A9 SER 35 HA -0.08 0.04 0.36 -0.75 4.49 4.06 1cw5A9 SER 35 HB2 -0.04 0.07 0.11 -0.04 3.95 4.04 1cw5A9 SER 35 HB3 -0.04 -0.01 0.04 -0.04 3.93 3.87 1cw5A9 GLY 36 H -0.05 0.63 -0.32 -0.55 8.43 8.14 1cw5A9 GLY 36 HA2 -0.00 -0.03 0.42 -0.51 4.01 3.89 1cw5A9 GLY 36 HA3 0.02 0.05 0.32 -0.51 4.01 3.89 1cw5A9 VAL 37 H -0.07 0.58 -0.15 -0.55 8.24 8.05 1cw5A9 VAL 37 HA 0.02 0.16 0.23 -0.75 4.13 3.78 1cw5A9 VAL 37 HB 0.04 -0.06 0.05 -0.04 2.12 2.11 1cw5A9 VAL 37 HG13 0.21 -0.03 0.09 -0.04 0.97 1.20 1cw5A9 VAL 37 HG23 -0.19 0.02 0.08 -0.04 0.95 0.82 1cw5A9 ALA 38 H -0.08 0.57 -0.16 -0.55 8.40 8.18 1cw5A9 ALA 38 HA -0.04 0.07 0.48 -0.75 4.34 4.10 1cw5A9 ALA 38 HB3 -0.07 -0.04 0.02 -0.04 1.41 1.28 1cw5A9 SER 39 H -0.03 0.31 -0.38 -0.55 8.46 7.82 1cw5A9 SER 39 HA -0.02 0.05 0.51 -0.75 4.49 4.28 1cw5A9 SER 39 HB2 -0.01 -0.07 0.07 -0.04 3.95 3.89 1cw5A9 SER 39 HB3 -0.02 0.16 0.13 -0.04 3.93 4.16 1cw5A9 GLY 40 H -0.00 0.17 -0.29 -0.55 8.43 7.76 1cw5A9 GLY 40 HA2 -0.00 0.10 0.34 -0.51 4.01 3.94 1cw5A9 GLY 40 HA3 0.00 -0.01 0.34 -0.51 4.01 3.83 1cw5A9 ALA 41 H 0.01 0.07 0.16 -0.55 8.40 8.09 1cw5A9 ALA 41 HA 0.02 0.24 0.79 -0.75 4.34 4.63 1cw5A9 ALA 41 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 1cw5A9 GLY 42 H 0.02 0.02 0.18 -0.55 8.43 8.10 1cw5A9 GLY 42 HA2 0.03 -0.08 0.29 -0.51 4.01 3.74 1cw5A9 GLY 42 HA3 0.05 0.09 -0.02 -0.51 4.01 3.62 1cw5A9 SER 43 H 0.03 0.01 -0.05 -0.55 8.46 7.91 1cw5A9 SER 43 HA 0.04 0.24 0.68 -0.75 4.49 4.69 1cw5A9 SER 43 HB2 0.02 0.04 -0.03 -0.04 3.95 3.94 1cw5A9 SER 43 HB3 0.02 0.07 -0.01 -0.04 3.93 3.98 1cw5A9 ILE 44 H 0.02 -0.03 -0.10 -0.55 8.25 7.59 1cw5A9 ILE 44 HA 0.02 0.23 0.59 -0.75 4.18 4.26 1cw5A9 ILE 44 HB 0.01 0.02 0.11 -0.04 1.89 2.00 1cw5A9 ILE 44 HG12 0.01 0.00 0.06 -0.04 1.49 1.53 1cw5A9 ILE 44 HG13 0.01 0.03 0.00 -0.04 1.21 1.22 1cw5A9 ILE 44 HG23 0.01 0.02 -0.12 -0.04 0.93 0.80 1cw5A9 ILE 44 HD13 0.01 -0.02 -0.16 -0.04 0.88 0.67 1cw5A9 GLY 45 H 0.03 0.12 -0.09 -0.55 8.43 7.94 1cw5A9 GLY 45 HA2 0.01 0.21 0.72 -0.51 4.01 4.45 1cw5A9 GLY 45 HA3 0.02 0.02 0.27 -0.51 4.01 3.81 1cw5A9 ARG 46 H 0.03 -0.06 0.05 -0.55 8.46 7.92 1cw5A9 ARG 46 HA 0.01 0.26 0.87 -0.75 4.34 4.73 1cw5A9 ARG 46 HB2 0.03 -0.05 0.04 -0.04 1.90 1.89 1cw5A9 ARG 46 HB3 0.02 0.04 -0.05 -0.04 1.80 1.77 1cw5A9 ARG 46 HG2 0.01 0.04 -0.18 -0.04 1.67 1.50 1cw5A9 ARG 46 HG3 0.02 -0.01 -0.04 -0.04 1.67 1.60 1cw5A9 ARG 46 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 1cw5A9 ARG 46 HD3 0.01 0.02 0.06 -0.04 3.22 3.27 1cw5A9 ARG 47 H 0.02 -0.12 0.00 -0.55 8.46 7.82 1cw5A9 ARG 47 HA 0.02 0.23 0.74 -0.75 4.34 4.58 1cw5A9 ARG 47 HB2 0.02 -0.04 0.15 -0.04 1.90 1.99 1cw5A9 ARG 47 HB3 0.01 0.08 0.01 -0.04 1.80 1.86 1cw5A9 ARG 47 HG2 0.02 0.06 -0.06 -0.04 1.67 1.65 1cw5A9 ARG 47 HG3 0.02 -0.05 -0.02 -0.04 1.67 1.58 1cw5A9 ARG 47 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 1cw5A9 ARG 47 HD3 0.01 0.02 -0.01 -0.04 3.22 3.21 1cw5A9 PRO 48 HA 0.01 0.11 0.08 -0.51 4.44 4.13 1cw5A9 PRO 48 HB2 0.01 0.00 0.04 -0.04 2.28 2.29 1cw5A9 PRO 48 HB3 0.01 0.03 0.02 -0.04 2.02 2.04 1cw5A9 PRO 48 HG2 0.01 0.01 0.04 -0.04 2.03 2.05 1cw5A9 PRO 48 HG3 0.01 0.07 -0.02 -0.04 2.03 2.05 1cw5A9 PRO 48 HD2 0.01 0.05 0.15 -0.04 3.68 3.84 1cw5A9 PRO 48 HD3 0.01 0.47 0.24 -0.04 3.65 4.32