============================================================================= 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 1.376 -14.883 21.508 -99.200 -91.000 TRP 18 1.040 -7.210 -4.988 -6.561 -99.200 -91.000 TRP6 18 1.020 -9.135 -6.279 -7.000 -99.200 -91.000 PHE 22 1.000 -0.308 -3.540 -7.521 -99.200 -91.000 TYR 26 0.840 3.292 -0.587 -5.565 -99.200 -91.000 PHE 33 1.000 13.830 -1.359 -7.725 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cw5A11 VAL 1 H -0.04 0.00 0.06 -0.55 8.24 7.71 1cw5A11 VAL 1 HA -0.12 -0.02 0.09 -0.75 4.13 3.33 1cw5A11 VAL 1 HB 0.01 0.00 0.02 -0.04 2.12 2.12 1cw5A11 VAL 1 HG13 0.10 -0.01 0.11 -0.04 0.97 1.13 1cw5A11 VAL 1 HG23 0.00 0.00 0.03 -0.04 0.95 0.95 1cw5A11 ASN 2 H -0.08 0.18 0.03 -0.55 8.53 8.12 1cw5A11 ASN 2 HA 0.01 0.13 0.55 -0.75 4.76 4.68 1cw5A11 ASN 2 HB2 -0.03 0.01 0.12 -0.04 2.88 2.94 1cw5A11 ASN 2 HB3 -0.04 -0.05 0.18 -0.04 2.79 2.84 1cw5A11 ASN 2 HD21 -0.01 -0.02 0.00 -0.04 7.03 6.96 1cw5A11 ASN 2 HD22 -0.00 0.03 -0.03 -0.04 7.74 7.69 1cw5A11 TYR 3 H 0.13 0.35 0.16 -0.55 8.29 8.39 1cw5A11 TYR 3 HA -0.00 0.00 0.49 -0.75 4.56 4.29 1cw5A11 TYR 3 HB2 -0.00 0.06 0.19 -0.04 3.06 3.26 1cw5A11 TYR 3 HB3 -0.00 0.02 0.05 -0.04 2.98 3.01 1cw5A11 TYR 3 HD2 -0.00 0.03 -0.03 -0.04 7.15 7.10 1cw5A11 TYR 3 HE2 -0.00 0.00 -0.02 -0.04 6.85 6.78 1cw5A11 GLY 4 H 0.03 0.17 0.13 -0.55 8.43 8.21 1cw5A11 GLY 4 HA2 0.05 0.24 0.79 -0.51 4.01 4.57 1cw5A11 GLY 4 HA3 0.02 0.00 0.29 -0.51 4.01 3.81 1cw5A11 ASN 5 H 0.02 0.12 0.02 -0.55 8.53 8.15 1cw5A11 ASN 5 HA 0.03 0.14 0.48 -0.75 4.76 4.66 1cw5A11 ASN 5 HB2 0.01 -0.01 0.07 -0.04 2.88 2.91 1cw5A11 ASN 5 HB3 0.01 -0.01 0.17 -0.04 2.79 2.92 1cw5A11 ASN 5 HD21 0.01 -0.05 0.03 -0.04 7.03 6.97 1cw5A11 ASN 5 HD22 0.01 0.03 -0.00 -0.04 7.74 7.73 1cw5A11 GLY 6 H 0.04 0.21 -0.07 -0.55 8.43 8.06 1cw5A11 GLY 6 HA2 0.01 -0.09 0.60 -0.51 4.01 4.02 1cw5A11 GLY 6 HA3 -0.00 0.13 0.42 -0.51 4.01 4.05 1cw5A11 VAL 7 H 0.03 0.15 -0.02 -0.55 8.24 7.86 1cw5A11 VAL 7 HA 0.03 0.20 0.64 -0.75 4.13 4.25 1cw5A11 VAL 7 HB 0.14 0.08 0.20 -0.04 2.12 2.49 1cw5A11 VAL 7 HG13 0.08 0.05 -0.19 -0.04 0.97 0.87 1cw5A11 VAL 7 HG23 0.15 -0.02 -0.10 -0.04 0.95 0.93 1cw5A11 SER 8 H 0.02 -0.12 0.05 -0.55 8.46 7.87 1cw5A11 SER 8 HA 0.02 0.16 0.34 -0.75 4.49 4.25 1cw5A11 SER 8 HB2 0.01 0.06 0.18 -0.04 3.95 4.16 1cw5A11 SER 8 HB3 0.02 0.26 0.14 -0.04 3.93 4.31 1cw5A11 CYS 9 H 0.01 0.07 0.07 -0.55 8.50 8.10 1cw5A11 CYS 9 HA -0.00 0.03 0.27 -0.75 4.58 4.12 1cw5A11 CYS 9 HB2 0.00 -0.05 -0.12 -0.04 2.97 2.76 1cw5A11 CYS 9 HB3 0.00 0.19 0.02 -0.04 2.97 3.15 1cw5A11 SER 10 H 0.00 -0.26 -0.34 -0.55 8.46 7.31 1cw5A11 SER 10 HA -0.00 0.22 0.50 -0.75 4.49 4.46 1cw5A11 SER 10 HB2 0.00 -0.13 0.09 -0.04 3.95 3.87 1cw5A11 SER 10 HB3 0.00 0.11 -0.00 -0.04 3.93 4.00 1cw5A11 LYS 11 H -0.00 0.03 0.14 -0.55 8.42 8.03 1cw5A11 LYS 11 HA -0.01 0.17 0.51 -0.75 4.32 4.24 1cw5A11 LYS 11 HB2 -0.01 0.02 0.08 -0.04 1.87 1.91 1cw5A11 LYS 11 HB3 -0.00 0.09 0.15 -0.04 1.79 1.99 1cw5A11 LYS 11 HG2 -0.00 0.10 0.25 -0.04 1.46 1.76 1cw5A11 LYS 11 HG3 -0.01 -0.09 -0.01 -0.04 1.46 1.31 1cw5A11 LYS 11 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.60 1cw5A11 LYS 11 HD3 -0.01 0.02 -0.07 -0.04 1.68 1.58 1cw5A11 LYS 11 HE2 -0.00 0.06 -0.06 -0.04 2.99 2.95 1cw5A11 LYS 11 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1cw5A11 THR 12 H -0.01 -0.16 -0.28 -0.55 8.28 7.29 1cw5A11 THR 12 HA -0.01 0.14 0.64 -0.75 4.39 4.40 1cw5A11 THR 12 HB -0.01 0.12 -0.07 -0.04 4.32 4.32 1cw5A11 THR 12 HG23 -0.01 -0.00 -0.05 -0.04 1.22 1.12 1cw5A11 LYS 13 H -0.02 0.13 0.11 -0.55 8.42 8.09 1cw5A11 LYS 13 HA -0.02 0.12 0.54 -0.75 4.32 4.20 1cw5A11 LYS 13 HB2 -0.03 0.06 0.05 -0.04 1.87 1.90 1cw5A11 LYS 13 HB3 -0.03 -0.00 0.08 -0.04 1.79 1.80 1cw5A11 LYS 13 HG2 -0.03 -0.09 -0.32 -0.04 1.46 0.98 1cw5A11 LYS 13 HG3 -0.04 0.03 -0.07 -0.04 1.46 1.33 1cw5A11 LYS 13 HD2 -0.05 -0.07 -0.24 -0.04 1.69 1.28 1cw5A11 LYS 13 HD3 -0.05 0.03 -0.10 -0.04 1.68 1.53 1cw5A11 LYS 13 HE2 -0.02 0.05 -0.26 -0.04 2.99 2.71 1cw5A11 LYS 13 HE3 -0.02 -0.09 -0.57 -0.04 2.99 2.26 1cw5A11 CYS 14 H -0.01 0.17 0.20 -0.55 8.50 8.32 1cw5A11 CYS 14 HA -0.01 0.17 0.71 -0.75 4.58 4.70 1cw5A11 CYS 14 HB2 -0.00 0.00 0.15 -0.04 2.97 3.08 1cw5A11 CYS 14 HB3 -0.00 0.00 0.01 -0.04 2.97 2.94 1cw5A11 SER 15 H -0.01 0.11 0.11 -0.55 8.46 8.12 1cw5A11 SER 15 HA -0.00 0.17 0.69 -0.75 4.49 4.59 1cw5A11 SER 15 HB2 0.01 0.02 -0.25 -0.04 3.95 3.68 1cw5A11 SER 15 HB3 0.01 -0.04 -0.09 -0.04 3.93 3.77 1cw5A11 VAL 16 H -0.00 0.21 0.07 -0.55 8.24 7.97 1cw5A11 VAL 16 HA -0.05 0.06 0.54 -0.75 4.13 3.93 1cw5A11 VAL 16 HB -0.03 0.05 0.08 -0.04 2.12 2.18 1cw5A11 VAL 16 HG13 0.02 0.00 0.14 -0.04 0.97 1.09 1cw5A11 VAL 16 HG23 -0.05 -0.00 -0.06 -0.04 0.95 0.79 1cw5A11 ASN 17 H -0.03 0.30 0.21 -0.55 8.53 8.46 1cw5A11 ASN 17 HA 0.10 0.16 0.83 -0.75 4.76 5.10 1cw5A11 ASN 17 HB2 0.04 0.11 0.03 -0.04 2.88 3.01 1cw5A11 ASN 17 HB3 0.08 -0.23 0.02 -0.04 2.79 2.62 1cw5A11 ASN 17 HD21 0.07 -0.12 0.02 -0.04 7.03 6.97 1cw5A11 ASN 17 HD22 0.05 0.07 -0.01 -0.04 7.74 7.82 1cw5A11 TRP 18 H 0.30 0.26 0.11 -0.55 7.97 8.09 1cw5A11 TRP 18 HA 0.06 0.09 0.44 -0.75 4.62 4.46 1cw5A11 TRP 18 HB2 0.01 0.04 0.17 -0.04 3.23 3.41 1cw5A11 TRP 18 HB3 0.02 0.06 0.04 -0.04 3.23 3.30 1cw5A11 TRP 18 HD1 -0.03 -0.04 0.00 -0.04 7.22 7.12 1cw5A11 TRP 18 HE1 -0.07 0.04 0.01 -0.04 10.20 10.14 1cw5A11 TRP 18 HE3 0.00 -0.02 0.02 -0.04 7.59 7.55 1cw5A11 TRP 18 HZ2 -0.02 0.03 0.00 -0.04 7.44 7.41 1cw5A11 TRP 18 HZ3 -0.00 0.03 -0.00 -0.04 7.13 7.11 1cw5A11 TRP 18 HH2 -0.01 0.03 -0.00 -0.04 7.19 7.17 1cw5A11 GLY 19 H 0.26 0.11 -0.05 -0.55 8.43 8.21 1cw5A11 GLY 19 HA2 0.26 0.09 0.33 -0.51 4.01 4.19 1cw5A11 GLY 19 HA3 0.17 0.08 0.27 -0.51 4.01 4.02 1cw5A11 GLN 20 H 0.12 0.02 -0.32 -0.55 8.47 7.75 1cw5A11 GLN 20 HA 0.07 0.08 0.41 -0.75 4.36 4.18 1cw5A11 GLN 20 HB2 0.05 -0.02 0.14 -0.04 2.15 2.28 1cw5A11 GLN 20 HB3 0.03 0.07 0.01 -0.04 2.02 2.09 1cw5A11 GLN 20 HG2 0.03 0.05 0.02 -0.04 2.40 2.46 1cw5A11 GLN 20 HG3 0.04 0.03 0.03 -0.04 2.39 2.45 1cw5A11 GLN 20 HE21 0.05 0.04 -0.06 -0.04 6.97 6.97 1cw5A11 GLN 20 HE22 0.06 0.01 -0.04 -0.04 7.69 7.68 1cw5A11 ALA 21 H 0.06 0.54 0.04 -0.55 8.40 8.49 1cw5A11 ALA 21 HA 0.01 0.07 0.44 -0.75 4.34 4.11 1cw5A11 ALA 21 HB3 -0.06 0.01 0.16 -0.04 1.41 1.48 1cw5A11 PHE 22 H 0.27 0.61 0.09 -0.55 8.34 8.75 1cw5A11 PHE 22 HA 0.14 0.01 0.39 -0.75 4.62 4.40 1cw5A11 PHE 22 HB2 0.31 -0.00 0.12 -0.04 3.15 3.54 1cw5A11 PHE 22 HB3 0.24 0.07 0.02 -0.04 3.06 3.34 1cw5A11 PHE 22 HD2 0.11 0.01 -0.01 -0.04 7.28 7.35 1cw5A11 PHE 22 HE2 -0.15 0.02 0.00 -0.04 7.38 7.21 1cw5A11 PHE 22 HZ -0.11 0.03 0.01 -0.04 7.32 7.21 1cw5A11 GLN 23 H 0.21 0.42 -0.47 -0.55 8.47 8.08 1cw5A11 GLN 23 HA -0.01 -0.03 0.68 -0.75 4.36 4.25 1cw5A11 GLN 23 HB2 0.21 0.16 0.18 -0.04 2.15 2.66 1cw5A11 GLN 23 HB3 0.03 0.08 0.15 -0.04 2.02 2.24 1cw5A11 GLN 23 HG2 -0.16 -0.02 -0.01 -0.04 2.40 2.16 1cw5A11 GLN 23 HG3 -0.01 -0.06 0.10 -0.04 2.39 2.38 1cw5A11 GLN 23 HE21 -0.00 0.02 -0.03 -0.04 6.97 6.92 1cw5A11 GLN 23 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.65 1cw5A11 GLU 24 H 0.00 0.67 0.10 -0.55 8.60 8.83 1cw5A11 GLU 24 HA -0.09 0.01 0.45 -0.75 4.29 3.90 1cw5A11 GLU 24 HB2 -0.01 0.14 0.26 -0.04 2.09 2.44 1cw5A11 GLU 24 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.92 1cw5A11 GLU 24 HG2 -0.03 -0.01 0.07 -0.04 2.34 2.32 1cw5A11 GLU 24 HG3 -0.03 -0.05 0.07 -0.04 2.34 2.29 1cw5A11 ARG 25 H -0.05 0.49 -0.29 -0.55 8.46 8.06 1cw5A11 ARG 25 HA -0.04 0.09 0.53 -0.75 4.34 4.17 1cw5A11 ARG 25 HB2 0.02 0.19 0.07 -0.04 1.90 2.14 1cw5A11 ARG 25 HB3 -0.04 0.00 0.07 -0.04 1.80 1.79 1cw5A11 ARG 25 HG2 0.00 0.01 0.02 -0.04 1.67 1.66 1cw5A11 ARG 25 HG3 0.05 -0.03 -0.02 -0.04 1.67 1.62 1cw5A11 ARG 25 HD2 0.04 -0.01 -0.07 -0.04 3.22 3.14 1cw5A11 ARG 25 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.13 1cw5A11 TYR 26 H -0.18 0.63 0.07 -0.55 8.29 8.26 1cw5A11 TYR 26 HA -0.17 0.06 0.54 -0.75 4.56 4.24 1cw5A11 TYR 26 HB2 -0.33 -0.03 0.11 -0.04 3.06 2.77 1cw5A11 TYR 26 HB3 -1.01 0.16 0.26 -0.04 2.98 2.34 1cw5A11 TYR 26 HD2 -0.40 0.25 -0.06 -0.04 7.15 6.91 1cw5A11 TYR 26 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 1cw5A11 THR 27 H -1.30 0.35 0.18 -0.55 8.28 6.96 1cw5A11 THR 27 HA -0.49 -0.03 0.39 -0.75 4.39 3.51 1cw5A11 THR 27 HB -0.35 0.11 0.05 -0.04 4.32 4.09 1cw5A11 THR 27 HG23 -0.21 -0.02 0.04 -0.04 1.22 0.99 1cw5A11 ALA 28 H -0.22 0.23 -0.76 -0.55 8.40 7.11 1cw5A11 ALA 28 HA -0.08 0.01 0.41 -0.75 4.34 3.92 1cw5A11 ALA 28 HB3 -0.06 0.05 0.12 -0.04 1.41 1.47 1cw5A11 GLY 29 H -0.05 0.44 -0.01 -0.55 8.43 8.27 1cw5A11 GLY 29 HA2 0.02 0.03 0.53 -0.51 4.01 4.08 1cw5A11 GLY 29 HA3 0.02 0.07 0.37 -0.51 4.01 3.96 1cw5A11 ILE 30 H 0.02 0.90 -0.03 -0.55 8.25 8.59 1cw5A11 ILE 30 HA 0.33 0.02 0.45 -0.75 4.18 4.23 1cw5A11 ILE 30 HB 0.08 0.02 0.00 -0.04 1.89 1.96 1cw5A11 ILE 30 HG12 0.15 0.16 0.04 -0.04 1.49 1.80 1cw5A11 ILE 30 HG13 0.35 -0.06 -0.09 -0.04 1.21 1.37 1cw5A11 ILE 30 HG23 0.34 -0.01 -0.09 -0.04 0.93 1.14 1cw5A11 ILE 30 HD13 0.05 -0.01 -0.03 -0.04 0.88 0.85 1cw5A11 ASN 31 H -0.01 0.61 -0.22 -0.55 8.53 8.37 1cw5A11 ASN 31 HA -0.04 -0.00 0.46 -0.75 4.76 4.41 1cw5A11 ASN 31 HB2 -0.06 0.12 0.20 -0.04 2.88 3.09 1cw5A11 ASN 31 HB3 -0.04 0.08 0.21 -0.04 2.79 2.99 1cw5A11 ASN 31 HD21 -0.05 0.01 0.04 -0.04 7.03 6.98 1cw5A11 ASN 31 HD22 -0.05 -0.03 0.01 -0.04 7.74 7.64 1cw5A11 SER 32 H 0.01 0.46 -0.14 -0.55 8.46 8.24 1cw5A11 SER 32 HA -0.02 0.01 0.41 -0.75 4.49 4.13 1cw5A11 SER 32 HB2 0.02 -0.06 0.07 -0.04 3.95 3.93 1cw5A11 SER 32 HB3 0.01 0.07 0.16 -0.04 3.93 4.13 1cw5A11 PHE 33 H 0.17 0.45 -0.28 -0.55 8.34 8.13 1cw5A11 PHE 33 HA 0.00 -0.07 0.38 -0.75 4.62 4.17 1cw5A11 PHE 33 HB2 0.01 -0.06 0.13 -0.04 3.15 3.18 1cw5A11 PHE 33 HB3 0.00 0.16 0.23 -0.04 3.06 3.42 1cw5A11 PHE 33 HD2 0.01 -0.01 0.09 -0.04 7.28 7.32 1cw5A11 PHE 33 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.31 1cw5A11 PHE 33 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 1cw5A11 VAL 34 H -0.38 0.46 -0.38 -0.55 8.24 7.39 1cw5A11 VAL 34 HA -0.83 0.01 0.42 -0.75 4.13 2.97 1cw5A11 VAL 34 HB -0.22 0.05 0.21 -0.04 2.12 2.12 1cw5A11 VAL 34 HG13 -0.22 -0.02 -0.03 -0.04 0.97 0.66 1cw5A11 VAL 34 HG23 -0.38 -0.01 0.15 -0.04 0.95 0.67 1cw5A11 SER 35 H -0.14 0.45 0.05 -0.55 8.46 8.27 1cw5A11 SER 35 HA -0.08 0.03 0.40 -0.75 4.49 4.09 1cw5A11 SER 35 HB2 -0.04 0.06 0.13 -0.04 3.95 4.06 1cw5A11 SER 35 HB3 -0.04 -0.01 0.08 -0.04 3.93 3.91 1cw5A11 GLY 36 H -0.05 0.60 -0.24 -0.55 8.43 8.20 1cw5A11 GLY 36 HA2 -0.00 0.02 0.47 -0.51 4.01 3.99 1cw5A11 GLY 36 HA3 0.02 -0.02 0.38 -0.51 4.01 3.89 1cw5A11 VAL 37 H -0.06 0.65 -0.03 -0.55 8.24 8.25 1cw5A11 VAL 37 HA 0.02 -0.02 0.55 -0.75 4.13 3.93 1cw5A11 VAL 37 HB 0.04 -0.03 0.08 -0.04 2.12 2.17 1cw5A11 VAL 37 HG13 0.23 0.04 0.06 -0.04 0.97 1.25 1cw5A11 VAL 37 HG23 -0.20 0.05 0.10 -0.04 0.95 0.86 1cw5A11 ALA 38 H -0.08 0.62 -0.11 -0.55 8.40 8.28 1cw5A11 ALA 38 HA -0.04 0.04 0.47 -0.75 4.34 4.05 1cw5A11 ALA 38 HB3 -0.07 -0.02 0.06 -0.04 1.41 1.34 1cw5A11 SER 39 H -0.03 0.32 -0.32 -0.55 8.46 7.89 1cw5A11 SER 39 HA -0.01 0.04 0.38 -0.75 4.49 4.15 1cw5A11 SER 39 HB2 -0.01 -0.02 0.03 -0.04 3.95 3.91 1cw5A11 SER 39 HB3 -0.01 0.05 0.13 -0.04 3.93 4.05 1cw5A11 GLY 40 H -0.01 0.16 -0.52 -0.55 8.43 7.51 1cw5A11 GLY 40 HA2 0.00 0.06 0.23 -0.51 4.01 3.80 1cw5A11 GLY 40 HA3 -0.00 0.15 0.66 -0.51 4.01 4.30 1cw5A11 ALA 41 H 0.01 0.03 -0.05 -0.55 8.40 7.83 1cw5A11 ALA 41 HA 0.01 0.14 0.58 -0.75 4.34 4.32 1cw5A11 ALA 41 HB3 0.01 0.02 -0.11 -0.04 1.41 1.28 1cw5A11 GLY 42 H 0.01 0.12 0.01 -0.55 8.43 8.02 1cw5A11 GLY 42 HA2 0.03 -0.05 0.28 -0.51 4.01 3.76 1cw5A11 GLY 42 HA3 0.02 0.21 0.70 -0.51 4.01 4.43 1cw5A11 SER 43 H 0.02 0.20 0.12 -0.55 8.46 8.26 1cw5A11 SER 43 HA 0.01 0.13 0.42 -0.75 4.49 4.30 1cw5A11 SER 43 HB2 0.02 -0.15 0.25 -0.04 3.95 4.03 1cw5A11 SER 43 HB3 0.01 0.06 0.03 -0.04 3.93 4.00 1cw5A11 ILE 44 H 0.04 0.01 0.03 -0.55 8.25 7.77 1cw5A11 ILE 44 HA 0.02 0.12 0.40 -0.75 4.18 3.97 1cw5A11 ILE 44 HB 0.03 -0.11 0.06 -0.04 1.89 1.82 1cw5A11 ILE 44 HG12 0.08 0.06 0.10 -0.04 1.49 1.68 1cw5A11 ILE 44 HG13 0.05 -0.13 0.13 -0.04 1.21 1.23 1cw5A11 ILE 44 HG23 0.03 0.02 0.05 -0.04 0.93 0.99 1cw5A11 ILE 44 HD13 0.05 0.02 0.09 -0.04 0.88 1.00 1cw5A11 GLY 45 H 0.03 0.02 -0.09 -0.55 8.43 7.84 1cw5A11 GLY 45 HA2 0.02 -0.00 0.19 -0.51 4.01 3.71 1cw5A11 GLY 45 HA3 0.02 0.20 0.23 -0.51 4.01 3.95 1cw5A11 ARG 46 H 0.02 -0.13 -0.47 -0.55 8.46 7.33 1cw5A11 ARG 46 HA 0.01 0.23 0.76 -0.75 4.34 4.58 1cw5A11 ARG 46 HB2 0.01 0.04 -0.03 -0.04 1.90 1.88 1cw5A11 ARG 46 HB3 0.01 -0.06 0.01 -0.04 1.80 1.71 1cw5A11 ARG 46 HG2 0.01 -0.04 -0.05 -0.04 1.67 1.54 1cw5A11 ARG 46 HG3 0.01 0.05 0.06 -0.04 1.67 1.75 1cw5A11 ARG 46 HD2 0.01 0.05 -0.00 -0.04 3.22 3.23 1cw5A11 ARG 46 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.16 1cw5A11 ARG 47 H 0.01 0.02 0.08 -0.55 8.46 8.02 1cw5A11 ARG 47 HA 0.00 0.26 0.76 -0.75 4.34 4.60 1cw5A11 ARG 47 HB2 -0.00 -0.06 -0.03 -0.04 1.90 1.77 1cw5A11 ARG 47 HB3 -0.00 0.07 0.05 -0.04 1.80 1.88 1cw5A11 ARG 47 HG2 0.00 0.23 -0.48 -0.04 1.67 1.38 1cw5A11 ARG 47 HG3 0.00 -0.08 -0.19 -0.04 1.67 1.36 1cw5A11 ARG 47 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.09 1cw5A11 ARG 47 HD3 -0.00 0.03 -0.02 -0.04 3.22 3.18 1cw5A11 PRO 48 HA -0.01 0.12 0.23 -0.51 4.44 4.28 1cw5A11 PRO 48 HB2 -0.02 0.03 0.06 -0.04 2.28 2.31 1cw5A11 PRO 48 HB3 -0.01 0.06 0.04 -0.04 2.02 2.07 1cw5A11 PRO 48 HG2 -0.01 0.02 0.05 -0.04 2.03 2.05 1cw5A11 PRO 48 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 1cw5A11 PRO 48 HD2 -0.01 0.09 0.16 -0.04 3.68 3.89 1cw5A11 PRO 48 HD3 -0.00 0.18 0.10 -0.04 3.65 3.89