============================================================================= 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 -19.570 15.100 8.835 -99.200 -91.000 TRP 18 1.040 -6.999 -5.676 -6.934 -99.200 -91.000 TRP6 18 1.020 -8.737 -7.000 -7.822 -99.200 -91.000 PHE 22 1.000 -0.088 -3.861 -7.471 -99.200 -91.000 TYR 26 0.840 3.147 -0.726 -5.771 -99.200 -91.000 PHE 33 1.000 14.553 -1.023 -8.048 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cw5A10 VAL 1 H 0.01 0.00 0.07 -0.55 8.24 7.76 1cw5A10 VAL 1 HA 0.03 -0.01 0.09 -0.75 4.13 3.48 1cw5A10 VAL 1 HB 0.04 -0.01 -0.00 -0.04 2.12 2.10 1cw5A10 VAL 1 HG13 0.10 -0.01 0.09 -0.04 0.97 1.10 1cw5A10 VAL 1 HG23 0.03 -0.00 0.03 -0.04 0.95 0.97 1cw5A10 ASN 2 H 0.01 0.18 0.06 -0.55 8.53 8.23 1cw5A10 ASN 2 HA 0.08 0.04 0.61 -0.75 4.76 4.73 1cw5A10 ASN 2 HB2 0.03 0.07 0.05 -0.04 2.88 2.99 1cw5A10 ASN 2 HB3 0.02 -0.02 0.10 -0.04 2.79 2.86 1cw5A10 ASN 2 HD21 0.00 0.02 0.00 -0.04 7.03 7.02 1cw5A10 ASN 2 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 1cw5A10 TYR 3 H 0.22 0.12 0.22 -0.55 8.29 8.30 1cw5A10 TYR 3 HA 0.00 0.12 0.56 -0.75 4.56 4.49 1cw5A10 TYR 3 HB2 0.00 0.00 0.14 -0.04 3.06 3.17 1cw5A10 TYR 3 HB3 0.00 0.00 0.08 -0.04 2.98 3.03 1cw5A10 TYR 3 HD2 0.00 0.08 0.03 -0.04 7.15 7.22 1cw5A10 TYR 3 HE2 0.00 0.00 -0.01 -0.04 6.85 6.81 1cw5A10 GLY 4 H 0.13 0.30 0.21 -0.55 8.43 8.53 1cw5A10 GLY 4 HA2 0.07 0.08 0.31 -0.51 4.01 3.96 1cw5A10 GLY 4 HA3 0.03 0.08 0.52 -0.51 4.01 4.13 1cw5A10 ASN 5 H 0.02 0.16 0.14 -0.55 8.53 8.31 1cw5A10 ASN 5 HA 0.02 0.18 0.51 -0.75 4.76 4.71 1cw5A10 ASN 5 HB2 0.01 0.06 -0.01 -0.04 2.88 2.90 1cw5A10 ASN 5 HB3 0.02 0.03 0.08 -0.04 2.79 2.87 1cw5A10 ASN 5 HD21 0.01 0.02 0.06 -0.04 7.03 7.09 1cw5A10 ASN 5 HD22 0.01 0.04 0.05 -0.04 7.74 7.79 1cw5A10 GLY 6 H -0.00 0.03 -0.06 -0.55 8.43 7.85 1cw5A10 GLY 6 HA2 -0.01 0.10 0.35 -0.51 4.01 3.93 1cw5A10 GLY 6 HA3 -0.02 0.03 0.24 -0.51 4.01 3.75 1cw5A10 VAL 7 H -0.04 0.02 -0.66 -0.55 8.24 7.02 1cw5A10 VAL 7 HA -0.07 0.12 0.60 -0.75 4.13 4.02 1cw5A10 VAL 7 HB -0.26 -0.00 0.04 -0.04 2.12 1.85 1cw5A10 VAL 7 HG13 -0.21 0.02 -0.08 -0.04 0.97 0.66 1cw5A10 VAL 7 HG23 -0.17 0.07 0.12 -0.04 0.95 0.93 1cw5A10 SER 8 H -0.02 0.38 -0.04 -0.55 8.46 8.23 1cw5A10 SER 8 HA 0.01 0.10 0.77 -0.75 4.49 4.62 1cw5A10 SER 8 HB2 0.01 0.10 -0.10 -0.04 3.95 3.92 1cw5A10 SER 8 HB3 0.00 0.04 0.10 -0.04 3.93 4.03 1cw5A10 CYS 9 H -0.00 0.13 -0.20 -0.55 8.50 7.89 1cw5A10 CYS 9 HA 0.01 0.14 0.63 -0.75 4.58 4.60 1cw5A10 CYS 9 HB2 -0.00 0.13 -0.07 -0.04 2.97 2.98 1cw5A10 CYS 9 HB3 -0.01 -0.08 0.07 -0.04 2.97 2.91 1cw5A10 SER 10 H 0.02 0.25 0.14 -0.55 8.46 8.33 1cw5A10 SER 10 HA 0.02 0.10 0.48 -0.75 4.49 4.34 1cw5A10 SER 10 HB2 0.03 -0.18 0.13 -0.04 3.95 3.89 1cw5A10 SER 10 HB3 0.03 -0.12 0.23 -0.04 3.93 4.03 1cw5A10 LYS 11 H 0.02 0.04 0.15 -0.55 8.42 8.08 1cw5A10 LYS 11 HA 0.01 0.21 0.51 -0.75 4.32 4.29 1cw5A10 LYS 11 HB2 0.02 -0.10 0.17 -0.04 1.87 1.92 1cw5A10 LYS 11 HB3 0.01 0.05 0.01 -0.04 1.79 1.82 1cw5A10 LYS 11 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 1cw5A10 LYS 11 HG3 0.01 0.00 0.04 -0.04 1.46 1.48 1cw5A10 LYS 11 HD2 0.01 0.05 0.03 -0.04 1.69 1.74 1cw5A10 LYS 11 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1cw5A10 LYS 11 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1cw5A10 LYS 11 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1cw5A10 THR 12 H 0.02 -0.05 0.04 -0.55 8.28 7.74 1cw5A10 THR 12 HA 0.02 0.22 0.66 -0.75 4.39 4.53 1cw5A10 THR 12 HB 0.02 -0.06 0.08 -0.04 4.32 4.32 1cw5A10 THR 12 HG23 0.02 0.01 -0.03 -0.04 1.22 1.18 1cw5A10 LYS 13 H 0.02 -0.05 -0.04 -0.55 8.42 7.80 1cw5A10 LYS 13 HA 0.03 0.08 0.53 -0.75 4.32 4.21 1cw5A10 LYS 13 HB2 0.03 -0.09 0.12 -0.04 1.87 1.89 1cw5A10 LYS 13 HB3 0.03 0.08 -0.02 -0.04 1.79 1.83 1cw5A10 LYS 13 HG2 0.03 0.05 -0.05 -0.04 1.46 1.45 1cw5A10 LYS 13 HG3 0.03 -0.09 0.06 -0.04 1.46 1.41 1cw5A10 LYS 13 HD2 0.03 0.02 0.00 -0.04 1.69 1.69 1cw5A10 LYS 13 HD3 0.03 0.01 0.01 -0.04 1.68 1.68 1cw5A10 LYS 13 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1cw5A10 LYS 13 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 1cw5A10 CYS 14 H 0.03 0.12 0.05 -0.55 8.50 8.15 1cw5A10 CYS 14 HA 0.02 0.08 0.36 -0.75 4.58 4.28 1cw5A10 CYS 14 HB2 0.01 0.26 0.23 -0.04 2.97 3.44 1cw5A10 CYS 14 HB3 0.02 0.02 -0.27 -0.04 2.97 2.70 1cw5A10 SER 15 H 0.03 0.34 0.08 -0.55 8.46 8.36 1cw5A10 SER 15 HA 0.02 0.11 0.84 -0.75 4.49 4.72 1cw5A10 SER 15 HB2 0.03 -0.07 0.01 -0.04 3.95 3.88 1cw5A10 SER 15 HB3 0.02 0.10 -0.06 -0.04 3.93 3.95 1cw5A10 VAL 16 H 0.04 0.20 -0.00 -0.55 8.24 7.93 1cw5A10 VAL 16 HA 0.09 0.12 0.55 -0.75 4.13 4.13 1cw5A10 VAL 16 HB 0.07 0.25 -0.08 -0.04 2.12 2.32 1cw5A10 VAL 16 HG13 0.06 -0.03 0.01 -0.04 0.97 0.97 1cw5A10 VAL 16 HG23 0.13 -0.03 -0.14 -0.04 0.95 0.86 1cw5A10 ASN 17 H 0.06 0.26 0.11 -0.55 8.53 8.42 1cw5A10 ASN 17 HA -0.01 0.11 0.51 -0.75 4.76 4.61 1cw5A10 ASN 17 HB2 -0.04 0.04 0.16 -0.04 2.88 3.00 1cw5A10 ASN 17 HB3 -0.15 0.04 0.05 -0.04 2.79 2.70 1cw5A10 ASN 17 HD21 -0.05 -0.03 0.08 -0.04 7.03 6.99 1cw5A10 ASN 17 HD22 -0.08 0.05 0.06 -0.04 7.74 7.73 1cw5A10 TRP 18 H 0.24 0.11 -0.21 -0.55 7.97 7.56 1cw5A10 TRP 18 HA 0.05 0.11 0.58 -0.75 4.62 4.61 1cw5A10 TRP 18 HB2 0.00 -0.02 0.10 -0.04 3.23 3.27 1cw5A10 TRP 18 HB3 0.01 0.06 0.17 -0.04 3.23 3.43 1cw5A10 TRP 18 HD1 -0.01 -0.05 0.09 -0.04 7.22 7.20 1cw5A10 TRP 18 HE1 -0.09 0.02 0.02 -0.04 10.20 10.11 1cw5A10 TRP 18 HE3 -0.01 -0.03 0.01 -0.04 7.59 7.52 1cw5A10 TRP 18 HZ2 -0.04 0.02 0.00 -0.04 7.44 7.38 1cw5A10 TRP 18 HZ3 -0.01 0.02 0.00 -0.04 7.13 7.10 1cw5A10 TRP 18 HH2 -0.02 0.03 0.00 -0.04 7.19 7.16 1cw5A10 GLY 19 H 0.14 0.28 -0.80 -0.55 8.43 7.50 1cw5A10 GLY 19 HA2 0.19 0.24 0.83 -0.51 4.01 4.76 1cw5A10 GLY 19 HA3 0.12 0.08 0.31 -0.51 4.01 4.02 1cw5A10 GLN 20 H 0.08 0.26 0.15 -0.55 8.47 8.41 1cw5A10 GLN 20 HA 0.07 0.10 0.43 -0.75 4.36 4.20 1cw5A10 GLN 20 HB2 0.02 0.05 0.08 -0.04 2.15 2.27 1cw5A10 GLN 20 HB3 0.04 0.05 0.13 -0.04 2.02 2.19 1cw5A10 GLN 20 HG2 0.03 0.06 0.08 -0.04 2.40 2.52 1cw5A10 GLN 20 HG3 0.04 -0.15 0.15 -0.04 2.39 2.38 1cw5A10 GLN 20 HE21 0.01 0.00 -0.00 -0.04 6.97 6.94 1cw5A10 GLN 20 HE22 0.00 0.03 -0.03 -0.04 7.69 7.65 1cw5A10 ALA 21 H 0.08 0.11 -0.28 -0.55 8.40 7.76 1cw5A10 ALA 21 HA 0.04 0.12 0.42 -0.75 4.34 4.17 1cw5A10 ALA 21 HB3 0.01 0.01 0.14 -0.04 1.41 1.54 1cw5A10 PHE 22 H 0.32 0.16 -0.14 -0.55 8.34 8.14 1cw5A10 PHE 22 HA 0.17 0.05 0.34 -0.75 4.62 4.42 1cw5A10 PHE 22 HB2 0.32 0.02 0.09 -0.04 3.15 3.54 1cw5A10 PHE 22 HB3 0.23 0.12 -0.02 -0.04 3.06 3.35 1cw5A10 PHE 22 HD2 0.09 0.02 -0.00 -0.04 7.28 7.34 1cw5A10 PHE 22 HE2 -0.19 0.03 0.01 -0.04 7.38 7.18 1cw5A10 PHE 22 HZ -0.16 0.03 0.01 -0.04 7.32 7.16 1cw5A10 GLN 23 H 0.21 0.32 -0.52 -0.55 8.47 7.93 1cw5A10 GLN 23 HA 0.01 0.02 0.60 -0.75 4.36 4.24 1cw5A10 GLN 23 HB2 0.18 0.08 0.07 -0.04 2.15 2.45 1cw5A10 GLN 23 HB3 0.04 0.04 0.08 -0.04 2.02 2.14 1cw5A10 GLN 23 HG2 -0.17 -0.03 -0.08 -0.04 2.40 2.09 1cw5A10 GLN 23 HG3 0.02 -0.01 0.04 -0.04 2.39 2.40 1cw5A10 GLN 23 HE21 -0.05 0.00 -0.09 -0.04 6.97 6.79 1cw5A10 GLN 23 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.61 1cw5A10 GLU 24 H 0.01 0.61 -0.01 -0.55 8.60 8.66 1cw5A10 GLU 24 HA -0.08 0.01 0.43 -0.75 4.29 3.90 1cw5A10 GLU 24 HB2 -0.01 0.06 0.22 -0.04 2.09 2.32 1cw5A10 GLU 24 HB3 -0.00 0.04 0.17 -0.04 1.99 2.15 1cw5A10 GLU 24 HG2 -0.04 -0.03 0.11 -0.04 2.34 2.35 1cw5A10 GLU 24 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 1cw5A10 ARG 25 H -0.02 0.50 -0.25 -0.55 8.46 8.14 1cw5A10 ARG 25 HA -0.02 0.09 0.53 -0.75 4.34 4.19 1cw5A10 ARG 25 HB2 0.07 0.19 0.09 -0.04 1.90 2.20 1cw5A10 ARG 25 HB3 0.05 -0.00 -0.03 -0.04 1.80 1.78 1cw5A10 ARG 25 HG2 0.07 -0.02 -0.03 -0.04 1.67 1.65 1cw5A10 ARG 25 HG3 0.03 0.01 0.03 -0.04 1.67 1.69 1cw5A10 ARG 25 HD2 0.01 0.00 -0.05 -0.04 3.22 3.15 1cw5A10 ARG 25 HD3 0.04 0.15 -0.01 -0.04 3.22 3.36 1cw5A10 TYR 26 H -0.16 0.59 0.02 -0.55 8.29 8.19 1cw5A10 TYR 26 HA -0.19 0.05 0.54 -0.75 4.56 4.21 1cw5A10 TYR 26 HB2 -0.53 -0.04 0.11 -0.04 3.06 2.56 1cw5A10 TYR 26 HB3 -1.30 0.30 0.30 -0.04 2.98 2.25 1cw5A10 TYR 26 HD2 -0.44 0.12 -0.19 -0.04 7.15 6.60 1cw5A10 TYR 26 HE2 -0.04 -0.01 -0.03 -0.04 6.85 6.73 1cw5A10 THR 27 H -1.17 0.37 0.16 -0.55 8.28 7.10 1cw5A10 THR 27 HA -0.61 -0.02 0.40 -0.75 4.39 3.41 1cw5A10 THR 27 HB -0.36 0.12 0.05 -0.04 4.32 4.08 1cw5A10 THR 27 HG23 -0.22 -0.02 0.02 -0.04 1.22 0.96 1cw5A10 ALA 28 H -0.22 0.21 -0.73 -0.55 8.40 7.12 1cw5A10 ALA 28 HA -0.08 0.02 0.41 -0.75 4.34 3.94 1cw5A10 ALA 28 HB3 -0.06 0.05 0.10 -0.04 1.41 1.46 1cw5A10 GLY 29 H -0.06 0.39 -0.11 -0.55 8.43 8.11 1cw5A10 GLY 29 HA2 0.01 0.04 0.50 -0.51 4.01 4.05 1cw5A10 GLY 29 HA3 0.01 0.06 0.37 -0.51 4.01 3.95 1cw5A10 ILE 30 H 0.00 0.74 0.04 -0.55 8.25 8.48 1cw5A10 ILE 30 HA 0.12 0.03 0.44 -0.75 4.18 4.02 1cw5A10 ILE 30 HB 0.10 0.00 0.07 -0.04 1.89 2.02 1cw5A10 ILE 30 HG12 0.22 0.00 -0.12 -0.04 1.49 1.55 1cw5A10 ILE 30 HG13 0.04 -0.02 0.06 -0.04 1.21 1.26 1cw5A10 ILE 30 HG23 0.00 0.00 -0.00 -0.04 0.93 0.89 1cw5A10 ILE 30 HD13 0.09 -0.00 -0.02 -0.04 0.88 0.90 1cw5A10 ASN 31 H -0.01 0.50 -0.33 -0.55 8.53 8.15 1cw5A10 ASN 31 HA 0.03 -0.03 0.39 -0.75 4.76 4.41 1cw5A10 ASN 31 HB2 -0.04 0.20 0.27 -0.04 2.88 3.26 1cw5A10 ASN 31 HB3 -0.02 -0.08 0.01 -0.04 2.79 2.65 1cw5A10 ASN 31 HD21 -0.07 -0.02 -0.10 -0.04 7.03 6.80 1cw5A10 ASN 31 HD22 -0.08 -0.10 -0.04 -0.04 7.74 7.48 1cw5A10 SER 32 H 0.03 0.42 -0.33 -0.55 8.46 8.04 1cw5A10 SER 32 HA -0.00 -0.00 0.46 -0.75 4.49 4.19 1cw5A10 SER 32 HB2 0.01 0.02 0.14 -0.04 3.95 4.08 1cw5A10 SER 32 HB3 0.04 0.20 0.20 -0.04 3.93 4.34 1cw5A10 PHE 33 H 0.20 0.39 -0.22 -0.55 8.34 8.15 1cw5A10 PHE 33 HA 0.00 0.00 0.38 -0.75 4.62 4.25 1cw5A10 PHE 33 HB2 0.01 -0.04 0.11 -0.04 3.15 3.19 1cw5A10 PHE 33 HB3 0.01 0.10 0.23 -0.04 3.06 3.35 1cw5A10 PHE 33 HD2 0.01 0.13 0.04 -0.04 7.28 7.42 1cw5A10 PHE 33 HE2 0.01 -0.02 -0.05 -0.04 7.38 7.29 1cw5A10 PHE 33 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 1cw5A10 VAL 34 H -0.09 0.41 -0.35 -0.55 8.24 7.66 1cw5A10 VAL 34 HA -0.84 0.03 0.38 -0.75 4.13 2.95 1cw5A10 VAL 34 HB -0.12 0.05 0.17 -0.04 2.12 2.18 1cw5A10 VAL 34 HG13 -0.14 -0.02 -0.05 -0.04 0.97 0.72 1cw5A10 VAL 34 HG23 0.02 0.03 0.07 -0.04 0.95 1.03 1cw5A10 SER 35 H -0.11 0.43 0.01 -0.55 8.46 8.25 1cw5A10 SER 35 HA -0.08 0.02 0.37 -0.75 4.49 4.04 1cw5A10 SER 35 HB2 -0.04 0.06 0.19 -0.04 3.95 4.11 1cw5A10 SER 35 HB3 -0.04 -0.02 0.03 -0.04 3.93 3.85 1cw5A10 GLY 36 H -0.07 0.61 -0.09 -0.55 8.43 8.34 1cw5A10 GLY 36 HA2 -0.04 -0.04 0.38 -0.51 4.01 3.81 1cw5A10 GLY 36 HA3 -0.03 0.11 0.31 -0.51 4.01 3.89 1cw5A10 VAL 37 H -0.17 0.64 -0.10 -0.55 8.24 8.06 1cw5A10 VAL 37 HA -0.05 -0.03 0.36 -0.75 4.13 3.66 1cw5A10 VAL 37 HB -0.50 0.21 0.18 -0.04 2.12 1.97 1cw5A10 VAL 37 HG13 -0.05 -0.03 -0.04 -0.04 0.97 0.81 1cw5A10 VAL 37 HG23 0.10 -0.01 0.08 -0.04 0.95 1.08 1cw5A10 ALA 38 H -0.15 0.43 -0.55 -0.55 8.40 7.58 1cw5A10 ALA 38 HA -0.09 0.00 0.44 -0.75 4.34 3.94 1cw5A10 ALA 38 HB3 -0.09 -0.01 0.09 -0.04 1.41 1.36 1cw5A10 SER 39 H -0.06 0.43 -0.21 -0.55 8.46 8.08 1cw5A10 SER 39 HA -0.03 0.08 0.51 -0.75 4.49 4.29 1cw5A10 SER 39 HB2 -0.02 -0.17 0.13 -0.04 3.95 3.85 1cw5A10 SER 39 HB3 -0.03 0.10 0.14 -0.04 3.93 4.10 1cw5A10 GLY 40 H -0.03 0.31 -0.32 -0.55 8.43 7.84 1cw5A10 GLY 40 HA2 -0.01 0.12 0.29 -0.51 4.01 3.90 1cw5A10 GLY 40 HA3 -0.01 0.11 0.84 -0.51 4.01 4.43 1cw5A10 ALA 41 H -0.01 0.05 -0.10 -0.55 8.40 7.80 1cw5A10 ALA 41 HA 0.01 0.11 0.40 -0.75 4.34 4.11 1cw5A10 ALA 41 HB3 0.00 0.03 0.00 -0.04 1.41 1.41 1cw5A10 GLY 42 H -0.00 0.04 -0.01 -0.55 8.43 7.91 1cw5A10 GLY 42 HA2 -0.00 0.15 0.49 -0.51 4.01 4.14 1cw5A10 GLY 42 HA3 0.00 0.09 0.34 -0.51 4.01 3.93 1cw5A10 SER 43 H -0.01 0.05 0.05 -0.55 8.46 8.00 1cw5A10 SER 43 HA -0.01 -0.02 0.36 -0.75 4.49 4.06 1cw5A10 SER 43 HB2 -0.01 0.20 -0.28 -0.04 3.95 3.82 1cw5A10 SER 43 HB3 -0.01 0.03 0.24 -0.04 3.93 4.16 1cw5A10 ILE 44 H -0.01 0.04 0.04 -0.55 8.25 7.77 1cw5A10 ILE 44 HA -0.00 0.24 0.56 -0.75 4.18 4.23 1cw5A10 ILE 44 HB -0.00 -0.09 0.15 -0.04 1.89 1.90 1cw5A10 ILE 44 HG12 0.00 0.09 -0.07 -0.04 1.49 1.47 1cw5A10 ILE 44 HG13 -0.00 -0.21 -0.17 -0.04 1.21 0.79 1cw5A10 ILE 44 HG23 -0.00 0.03 -0.09 -0.04 0.93 0.83 1cw5A10 ILE 44 HD13 -0.00 0.00 -0.08 -0.04 0.88 0.76 1cw5A10 GLY 45 H -0.00 0.07 0.08 -0.55 8.43 8.02 1cw5A10 GLY 45 HA2 -0.00 0.10 0.37 -0.51 4.01 3.97 1cw5A10 GLY 45 HA3 -0.00 0.02 0.27 -0.51 4.01 3.78 1cw5A10 ARG 46 H -0.00 -0.16 -0.82 -0.55 8.46 6.92 1cw5A10 ARG 46 HA -0.01 -0.05 0.21 -0.75 4.34 3.74 1cw5A10 ARG 46 HB2 -0.00 0.08 -0.19 -0.04 1.90 1.75 1cw5A10 ARG 46 HB3 -0.00 0.20 0.12 -0.04 1.80 2.08 1cw5A10 ARG 46 HG2 -0.00 0.01 -0.30 -0.04 1.67 1.34 1cw5A10 ARG 46 HG3 -0.00 -0.01 -0.06 -0.04 1.67 1.56 1cw5A10 ARG 46 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.20 1cw5A10 ARG 46 HD3 -0.00 -0.05 -0.09 -0.04 3.22 3.04 1cw5A10 ARG 47 H -0.01 0.03 0.03 -0.55 8.46 7.96 1cw5A10 ARG 47 HA -0.01 0.19 0.66 -0.75 4.34 4.44 1cw5A10 ARG 47 HB2 -0.01 -0.06 0.12 -0.04 1.90 1.91 1cw5A10 ARG 47 HB3 -0.01 0.10 -0.02 -0.04 1.80 1.83 1cw5A10 ARG 47 HG2 -0.01 0.05 -0.14 -0.04 1.67 1.54 1cw5A10 ARG 47 HG3 -0.01 -0.11 -0.03 -0.04 1.67 1.48 1cw5A10 ARG 47 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.19 1cw5A10 ARG 47 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1cw5A10 PRO 48 HA -0.00 0.09 0.15 -0.51 4.44 4.17 1cw5A10 PRO 48 HB2 -0.00 0.00 0.06 -0.04 2.28 2.30 1cw5A10 PRO 48 HB3 -0.00 0.03 0.06 -0.04 2.02 2.06 1cw5A10 PRO 48 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 1cw5A10 PRO 48 HG3 -0.00 0.08 0.06 -0.04 2.03 2.12 1cw5A10 PRO 48 HD2 -0.01 0.05 0.15 -0.04 3.68 3.83 1cw5A10 PRO 48 HD3 -0.00 0.35 0.27 -0.04 3.65 4.23