============================================================================= 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 -3.427 11.924 -13.271 -99.200 -91.000 TRP 18 1.040 -6.819 -7.845 -3.471 -99.200 -91.000 TRP6 18 1.020 -7.497 -9.680 -2.158 -99.200 -91.000 PHE 22 1.000 0.129 -3.904 -7.122 -99.200 -91.000 TYR 26 0.840 2.912 -0.587 -5.443 -99.200 -91.000 PHE 33 1.000 14.630 -1.685 -8.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cw5A13 VAL 1 H -0.07 0.00 0.06 -0.55 8.24 7.68 1cw5A13 VAL 1 HA -0.22 -0.01 0.14 -0.75 4.13 3.28 1cw5A13 VAL 1 HB -0.04 0.04 0.09 -0.04 2.12 2.17 1cw5A13 VAL 1 HG13 -0.03 -0.05 0.05 -0.04 0.97 0.90 1cw5A13 VAL 1 HG23 -0.05 0.02 0.03 -0.04 0.95 0.91 1cw5A13 ASN 2 H -0.02 0.14 0.03 -0.55 8.53 8.14 1cw5A13 ASN 2 HA 0.03 0.04 0.39 -0.75 4.76 4.46 1cw5A13 ASN 2 HB2 -0.01 -0.00 -0.30 -0.04 2.88 2.52 1cw5A13 ASN 2 HB3 -0.01 0.13 0.28 -0.04 2.79 3.15 1cw5A13 ASN 2 HD21 0.02 -0.03 0.04 -0.04 7.03 7.02 1cw5A13 ASN 2 HD22 0.02 0.02 -0.00 -0.04 7.74 7.74 1cw5A13 TYR 3 H -0.10 0.67 -0.27 -0.55 8.29 8.04 1cw5A13 TYR 3 HA 0.01 0.09 0.35 -0.75 4.56 4.26 1cw5A13 TYR 3 HB2 0.01 0.22 -0.31 -0.04 3.06 2.94 1cw5A13 TYR 3 HB3 0.01 -0.32 0.18 -0.04 2.98 2.81 1cw5A13 TYR 3 HD2 0.01 0.02 -0.05 -0.04 7.15 7.09 1cw5A13 TYR 3 HE2 0.01 0.05 -0.03 -0.04 6.85 6.84 1cw5A13 GLY 4 H 0.16 0.57 0.30 -0.55 8.43 8.92 1cw5A13 GLY 4 HA2 0.06 0.06 0.36 -0.51 4.01 3.98 1cw5A13 GLY 4 HA3 0.06 0.18 0.59 -0.51 4.01 4.34 1cw5A13 ASN 5 H 0.10 0.11 -0.64 -0.55 8.53 7.56 1cw5A13 ASN 5 HA 0.01 0.14 0.37 -0.75 4.76 4.53 1cw5A13 ASN 5 HB2 0.03 0.05 -0.37 -0.04 2.88 2.54 1cw5A13 ASN 5 HB3 0.03 0.00 0.03 -0.04 2.79 2.81 1cw5A13 ASN 5 HD21 0.02 0.00 -0.01 -0.04 7.03 7.00 1cw5A13 ASN 5 HD22 0.01 -0.03 0.02 -0.04 7.74 7.69 1cw5A13 GLY 6 H -0.01 -0.05 -0.02 -0.55 8.43 7.81 1cw5A13 GLY 6 HA2 -0.09 0.25 0.82 -0.51 4.01 4.48 1cw5A13 GLY 6 HA3 -0.31 0.02 0.27 -0.51 4.01 3.48 1cw5A13 VAL 7 H -0.27 -0.05 0.03 -0.55 8.24 7.40 1cw5A13 VAL 7 HA -0.20 0.15 0.61 -0.75 4.13 3.93 1cw5A13 VAL 7 HB -0.06 0.08 -0.02 -0.04 2.12 2.08 1cw5A13 VAL 7 HG13 -0.30 -0.00 -0.03 -0.04 0.97 0.59 1cw5A13 VAL 7 HG23 -0.01 -0.02 0.09 -0.04 0.95 0.97 1cw5A13 SER 8 H -0.07 0.28 -0.04 -0.55 8.46 8.09 1cw5A13 SER 8 HA -0.02 0.19 0.59 -0.75 4.49 4.50 1cw5A13 SER 8 HB2 -0.03 0.07 -0.39 -0.04 3.95 3.57 1cw5A13 SER 8 HB3 -0.02 0.03 -0.01 -0.04 3.93 3.88 1cw5A13 CYS 9 H -0.01 0.13 0.08 -0.55 8.50 8.16 1cw5A13 CYS 9 HA 0.00 0.10 0.41 -0.75 4.58 4.34 1cw5A13 CYS 9 HB2 0.01 -0.01 0.00 -0.04 2.97 2.93 1cw5A13 CYS 9 HB3 0.00 -0.00 0.07 -0.04 2.97 3.01 1cw5A13 SER 10 H -0.01 0.07 -0.17 -0.55 8.46 7.79 1cw5A13 SER 10 HA -0.02 0.21 0.78 -0.75 4.49 4.71 1cw5A13 SER 10 HB2 -0.00 -0.01 -0.00 -0.04 3.95 3.89 1cw5A13 SER 10 HB3 -0.01 -0.07 -0.00 -0.04 3.93 3.80 1cw5A13 LYS 11 H -0.03 0.19 0.10 -0.55 8.42 8.13 1cw5A13 LYS 11 HA -0.06 0.18 0.53 -0.75 4.32 4.22 1cw5A13 LYS 11 HB2 -0.04 0.00 0.09 -0.04 1.87 1.89 1cw5A13 LYS 11 HB3 -0.03 0.01 0.06 -0.04 1.79 1.79 1cw5A13 LYS 11 HG2 -0.02 -0.00 0.03 -0.04 1.46 1.43 1cw5A13 LYS 11 HG3 -0.02 0.02 0.16 -0.04 1.46 1.57 1cw5A13 LYS 11 HD2 -0.03 -0.02 0.04 -0.04 1.69 1.65 1cw5A13 LYS 11 HD3 -0.09 0.07 0.08 -0.04 1.68 1.71 1cw5A13 LYS 11 HE2 -0.05 -0.00 -0.01 -0.04 2.99 2.89 1cw5A13 LYS 11 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 1cw5A13 THR 12 H -0.02 0.09 -0.49 -0.55 8.28 7.31 1cw5A13 THR 12 HA -0.01 0.15 0.66 -0.75 4.39 4.43 1cw5A13 THR 12 HB -0.01 -0.02 0.14 -0.04 4.32 4.39 1cw5A13 THR 12 HG23 -0.01 0.00 0.03 -0.04 1.22 1.21 1cw5A13 LYS 13 H -0.01 0.20 -0.09 -0.55 8.42 7.97 1cw5A13 LYS 13 HA -0.01 0.06 0.32 -0.75 4.32 3.94 1cw5A13 LYS 13 HB2 -0.00 0.04 -0.39 -0.04 1.87 1.48 1cw5A13 LYS 13 HB3 -0.00 -0.02 0.15 -0.04 1.79 1.87 1cw5A13 LYS 13 HG2 0.00 -0.14 0.09 -0.04 1.46 1.37 1cw5A13 LYS 13 HG3 -0.00 0.05 0.00 -0.04 1.46 1.48 1cw5A13 LYS 13 HD2 -0.00 0.05 -0.01 -0.04 1.69 1.68 1cw5A13 LYS 13 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 1cw5A13 LYS 13 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1cw5A13 LYS 13 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1cw5A13 CYS 14 H 0.00 0.19 0.02 -0.55 8.50 8.17 1cw5A13 CYS 14 HA 0.01 0.27 0.90 -0.75 4.58 5.00 1cw5A13 CYS 14 HB2 0.00 -0.03 0.00 -0.04 2.97 2.90 1cw5A13 CYS 14 HB3 0.01 0.03 0.22 -0.04 2.97 3.19 1cw5A13 SER 15 H 0.00 0.29 -0.31 -0.55 8.46 7.90 1cw5A13 SER 15 HA 0.01 0.13 0.58 -0.75 4.49 4.46 1cw5A13 SER 15 HB2 0.00 0.04 0.07 -0.04 3.95 4.01 1cw5A13 SER 15 HB3 0.00 0.04 0.18 -0.04 3.93 4.10 1cw5A13 VAL 16 H 0.02 0.15 -0.79 -0.55 8.24 7.07 1cw5A13 VAL 16 HA 0.03 0.02 0.51 -0.75 4.13 3.94 1cw5A13 VAL 16 HB 0.01 0.14 -0.15 -0.04 2.12 2.08 1cw5A13 VAL 16 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 1cw5A13 VAL 16 HG23 0.03 0.03 -0.07 -0.04 0.95 0.90 1cw5A13 ASN 17 H 0.08 0.12 0.07 -0.55 8.53 8.26 1cw5A13 ASN 17 HA 0.08 0.05 0.42 -0.75 4.76 4.56 1cw5A13 ASN 17 HB2 0.09 -0.15 0.23 -0.04 2.88 3.01 1cw5A13 ASN 17 HB3 0.07 0.08 0.15 -0.04 2.79 3.05 1cw5A13 ASN 17 HD21 0.13 -0.01 0.05 -0.04 7.03 7.15 1cw5A13 ASN 17 HD22 0.25 0.06 -0.00 -0.04 7.74 8.00 1cw5A13 TRP 18 H 0.12 0.10 0.19 -0.55 7.97 7.83 1cw5A13 TRP 18 HA 0.01 -0.03 0.36 -0.75 4.62 4.20 1cw5A13 TRP 18 HB2 -0.00 -0.02 -0.32 -0.04 3.23 2.84 1cw5A13 TRP 18 HB3 -0.01 0.17 0.27 -0.04 3.23 3.62 1cw5A13 TRP 18 HD1 0.00 0.01 0.16 -0.04 7.22 7.35 1cw5A13 TRP 18 HE1 0.03 0.02 0.03 -0.04 10.20 10.24 1cw5A13 TRP 18 HE3 0.00 -0.04 -0.02 -0.04 7.59 7.49 1cw5A13 TRP 18 HZ2 0.02 0.03 0.01 -0.04 7.44 7.45 1cw5A13 TRP 18 HZ3 0.00 0.02 0.00 -0.04 7.13 7.12 1cw5A13 TRP 18 HH2 0.01 0.03 0.00 -0.04 7.19 7.20 1cw5A13 GLY 19 H 0.06 -0.03 -0.08 -0.55 8.43 7.83 1cw5A13 GLY 19 HA2 0.08 0.29 0.70 -0.51 4.01 4.57 1cw5A13 GLY 19 HA3 0.04 0.10 0.28 -0.51 4.01 3.91 1cw5A13 GLN 20 H -0.03 0.05 0.12 -0.55 8.47 8.06 1cw5A13 GLN 20 HA -0.03 0.16 0.43 -0.75 4.36 4.16 1cw5A13 GLN 20 HB2 -0.08 -0.03 0.09 -0.04 2.15 2.08 1cw5A13 GLN 20 HB3 -0.05 0.08 0.07 -0.04 2.02 2.08 1cw5A13 GLN 20 HG2 -0.02 -0.08 0.08 -0.04 2.40 2.34 1cw5A13 GLN 20 HG3 -0.03 0.04 0.07 -0.04 2.39 2.43 1cw5A13 GLN 20 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 1cw5A13 GLN 20 HE22 -0.01 0.05 -0.00 -0.04 7.69 7.70 1cw5A13 ALA 21 H -0.18 -0.02 -0.45 -0.55 8.40 7.20 1cw5A13 ALA 21 HA -0.19 0.11 0.39 -0.75 4.34 3.89 1cw5A13 ALA 21 HB3 -0.55 0.02 0.06 -0.04 1.41 0.90 1cw5A13 PHE 22 H 0.07 0.28 -0.11 -0.55 8.34 8.02 1cw5A13 PHE 22 HA -0.01 0.01 0.35 -0.75 4.62 4.21 1cw5A13 PHE 22 HB2 0.03 0.05 0.15 -0.04 3.15 3.34 1cw5A13 PHE 22 HB3 -0.14 0.14 0.05 -0.04 3.06 3.07 1cw5A13 PHE 22 HD2 -0.19 0.03 -0.01 -0.04 7.28 7.06 1cw5A13 PHE 22 HE2 -0.11 0.02 0.01 -0.04 7.38 7.26 1cw5A13 PHE 22 HZ 0.12 0.03 0.02 -0.04 7.32 7.44 1cw5A13 GLN 23 H -0.06 0.21 -0.69 -0.55 8.47 7.38 1cw5A13 GLN 23 HA -0.35 0.09 0.55 -0.75 4.36 3.90 1cw5A13 GLN 23 HB2 -0.02 0.04 0.13 -0.04 2.15 2.26 1cw5A13 GLN 23 HB3 0.05 -0.02 0.02 -0.04 2.02 2.04 1cw5A13 GLN 23 HG2 -0.09 0.04 0.01 -0.04 2.40 2.32 1cw5A13 GLN 23 HG3 -0.02 -0.07 -0.06 -0.04 2.39 2.20 1cw5A13 GLN 23 HE21 -0.02 0.06 -0.02 -0.04 6.97 6.96 1cw5A13 GLN 23 HE22 0.01 0.02 -0.08 -0.04 7.69 7.59 1cw5A13 GLU 24 H -0.04 0.55 0.04 -0.55 8.60 8.60 1cw5A13 GLU 24 HA 0.00 0.07 0.59 -0.75 4.29 4.20 1cw5A13 GLU 24 HB2 -0.04 0.11 0.20 -0.04 2.09 2.32 1cw5A13 GLU 24 HB3 -0.05 0.00 0.11 -0.04 1.99 2.01 1cw5A13 GLU 24 HG2 -0.02 -0.02 0.08 -0.04 2.34 2.33 1cw5A13 GLU 24 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.31 1cw5A13 ARG 25 H -0.05 0.67 0.09 -0.55 8.46 8.62 1cw5A13 ARG 25 HA -0.02 0.06 0.39 -0.75 4.34 4.02 1cw5A13 ARG 25 HB2 -0.02 0.14 0.05 -0.04 1.90 2.03 1cw5A13 ARG 25 HB3 -0.02 0.01 -0.01 -0.04 1.80 1.75 1cw5A13 ARG 25 HG2 0.00 0.00 0.02 -0.04 1.67 1.65 1cw5A13 ARG 25 HG3 0.05 -0.01 -0.03 -0.04 1.67 1.63 1cw5A13 ARG 25 HD2 0.05 0.01 -0.17 -0.04 3.22 3.06 1cw5A13 ARG 25 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.17 1cw5A13 TYR 26 H -0.17 0.42 -0.12 -0.55 8.29 7.87 1cw5A13 TYR 26 HA -0.23 0.02 0.42 -0.75 4.56 4.01 1cw5A13 TYR 26 HB2 -0.74 -0.06 0.13 -0.04 3.06 2.35 1cw5A13 TYR 26 HB3 -1.56 0.33 0.30 -0.04 2.98 2.00 1cw5A13 TYR 26 HD2 -0.22 -0.04 0.09 -0.04 7.15 6.93 1cw5A13 TYR 26 HE2 -0.01 -0.00 0.04 -0.04 6.85 6.83 1cw5A13 THR 27 H 0.04 0.36 -0.39 -0.55 8.28 7.75 1cw5A13 THR 27 HA -0.46 -0.02 0.49 -0.75 4.39 3.64 1cw5A13 THR 27 HB -0.11 -0.07 0.03 -0.04 4.32 4.14 1cw5A13 THR 27 HG23 -0.17 0.01 0.09 -0.04 1.22 1.11 1cw5A13 ALA 28 H -0.06 0.51 -0.19 -0.55 8.40 8.11 1cw5A13 ALA 28 HA -0.04 -0.02 0.38 -0.75 4.34 3.91 1cw5A13 ALA 28 HB3 -0.02 0.06 0.14 -0.04 1.41 1.54 1cw5A13 GLY 29 H -0.05 0.37 -0.31 -0.55 8.43 7.89 1cw5A13 GLY 29 HA2 0.01 0.07 0.53 -0.51 4.01 4.11 1cw5A13 GLY 29 HA3 -0.01 0.04 0.29 -0.51 4.01 3.82 1cw5A13 ILE 30 H -0.11 0.71 0.07 -0.55 8.25 8.37 1cw5A13 ILE 30 HA 0.05 0.05 0.52 -0.75 4.18 4.05 1cw5A13 ILE 30 HB -0.29 -0.01 0.19 -0.04 1.89 1.74 1cw5A13 ILE 30 HG12 -0.14 0.13 0.15 -0.04 1.49 1.58 1cw5A13 ILE 30 HG13 -0.23 -0.06 0.01 -0.04 1.21 0.89 1cw5A13 ILE 30 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 1cw5A13 ILE 30 HD13 -0.06 -0.01 -0.01 -0.04 0.88 0.76 1cw5A13 ASN 31 H -0.11 0.66 0.21 -0.55 8.53 8.75 1cw5A13 ASN 31 HA -0.04 -0.01 0.44 -0.75 4.76 4.40 1cw5A13 ASN 31 HB2 -0.09 0.09 0.17 -0.04 2.88 3.01 1cw5A13 ASN 31 HB3 -0.05 0.00 -0.00 -0.04 2.79 2.70 1cw5A13 ASN 31 HD21 -0.06 0.00 0.00 -0.04 7.03 6.93 1cw5A13 ASN 31 HD22 -0.04 -0.01 0.00 -0.04 7.74 7.65 1cw5A13 SER 32 H -0.01 0.44 -0.26 -0.55 8.46 8.07 1cw5A13 SER 32 HA -0.03 -0.05 0.37 -0.75 4.49 4.03 1cw5A13 SER 32 HB2 0.02 0.16 0.17 -0.04 3.95 4.26 1cw5A13 SER 32 HB3 0.01 -0.10 0.04 -0.04 3.93 3.84 1cw5A13 PHE 33 H 0.14 0.38 -0.48 -0.55 8.34 7.83 1cw5A13 PHE 33 HA -0.02 -0.02 0.37 -0.75 4.62 4.20 1cw5A13 PHE 33 HB2 -0.02 -0.05 0.14 -0.04 3.15 3.18 1cw5A13 PHE 33 HB3 -0.04 0.22 0.28 -0.04 3.06 3.48 1cw5A13 PHE 33 HD2 -0.03 0.09 0.06 -0.04 7.28 7.36 1cw5A13 PHE 33 HE2 -0.01 -0.03 -0.02 -0.04 7.38 7.27 1cw5A13 PHE 33 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.22 1cw5A13 VAL 34 H -0.18 0.46 -0.32 -0.55 8.24 7.65 1cw5A13 VAL 34 HA -0.81 0.06 0.56 -0.75 4.13 3.19 1cw5A13 VAL 34 HB -0.16 0.01 0.21 -0.04 2.12 2.13 1cw5A13 VAL 34 HG13 -0.19 -0.02 -0.03 -0.04 0.97 0.69 1cw5A13 VAL 34 HG23 -0.13 0.06 0.09 -0.04 0.95 0.92 1cw5A13 SER 35 H -0.13 0.57 0.13 -0.55 8.46 8.48 1cw5A13 SER 35 HA -0.09 0.04 0.39 -0.75 4.49 4.07 1cw5A13 SER 35 HB2 -0.06 0.05 0.07 -0.04 3.95 3.98 1cw5A13 SER 35 HB3 -0.05 -0.02 0.05 -0.04 3.93 3.87 1cw5A13 GLY 36 H -0.09 0.80 -0.22 -0.55 8.43 8.37 1cw5A13 GLY 36 HA2 -0.04 -0.09 0.41 -0.51 4.01 3.78 1cw5A13 GLY 36 HA3 -0.03 0.14 0.29 -0.51 4.01 3.90 1cw5A13 VAL 37 H -0.18 0.44 -0.28 -0.55 8.24 7.67 1cw5A13 VAL 37 HA -0.05 0.02 0.59 -0.75 4.13 3.93 1cw5A13 VAL 37 HB -0.08 -0.07 0.10 -0.04 2.12 2.03 1cw5A13 VAL 37 HG13 -0.07 -0.04 0.09 -0.04 0.97 0.91 1cw5A13 VAL 37 HG23 -0.34 0.03 0.14 -0.04 0.95 0.74 1cw5A13 ALA 38 H -0.13 0.63 -0.08 -0.55 8.40 8.27 1cw5A13 ALA 38 HA -0.07 0.07 0.51 -0.75 4.34 4.09 1cw5A13 ALA 38 HB3 -0.09 -0.04 0.06 -0.04 1.41 1.30 1cw5A13 SER 39 H -0.06 0.41 -0.29 -0.55 8.46 7.97 1cw5A13 SER 39 HA -0.03 0.06 0.48 -0.75 4.49 4.24 1cw5A13 SER 39 HB2 -0.03 0.13 0.22 -0.04 3.95 4.22 1cw5A13 SER 39 HB3 -0.02 -0.20 0.01 -0.04 3.93 3.68 1cw5A13 GLY 40 H -0.03 0.22 -0.25 -0.55 8.43 7.82 1cw5A13 GLY 40 HA2 -0.02 0.12 0.23 -0.51 4.01 3.83 1cw5A13 GLY 40 HA3 -0.02 0.18 0.88 -0.51 4.01 4.54 1cw5A13 ALA 41 H -0.02 0.16 0.11 -0.55 8.40 8.11 1cw5A13 ALA 41 HA -0.01 0.00 0.31 -0.75 4.34 3.89 1cw5A13 ALA 41 HB3 -0.00 0.06 0.06 -0.04 1.41 1.49 1cw5A13 GLY 42 H -0.01 -0.04 -0.63 -0.55 8.43 7.20 1cw5A13 GLY 42 HA2 -0.00 0.18 0.47 -0.51 4.01 4.14 1cw5A13 GLY 42 HA3 -0.01 -0.01 0.24 -0.51 4.01 3.72 1cw5A13 SER 43 H -0.01 0.07 -0.05 -0.55 8.46 7.92 1cw5A13 SER 43 HA -0.00 -0.01 0.29 -0.75 4.49 4.02 1cw5A13 SER 43 HB2 -0.00 -0.02 -0.21 -0.04 3.95 3.68 1cw5A13 SER 43 HB3 -0.00 -0.02 0.18 -0.04 3.93 4.05 1cw5A13 ILE 44 H -0.01 -0.01 0.11 -0.55 8.25 7.79 1cw5A13 ILE 44 HA -0.01 0.30 0.93 -0.75 4.18 4.65 1cw5A13 ILE 44 HB -0.01 -0.03 0.06 -0.04 1.89 1.86 1cw5A13 ILE 44 HG12 -0.01 0.12 -0.11 -0.04 1.49 1.46 1cw5A13 ILE 44 HG13 -0.01 -0.33 -0.23 -0.04 1.21 0.61 1cw5A13 ILE 44 HG23 -0.01 0.03 -0.03 -0.04 0.93 0.87 1cw5A13 ILE 44 HD13 -0.01 0.03 -0.01 -0.04 0.88 0.84 1cw5A13 GLY 45 H -0.01 -0.06 0.11 -0.55 8.43 7.93 1cw5A13 GLY 45 HA2 -0.01 0.12 0.34 -0.51 4.01 3.95 1cw5A13 GLY 45 HA3 -0.01 0.02 0.25 -0.51 4.01 3.76 1cw5A13 ARG 46 H -0.00 -0.12 -0.55 -0.55 8.46 7.24 1cw5A13 ARG 46 HA -0.00 -0.04 0.17 -0.75 4.34 3.70 1cw5A13 ARG 46 HB2 -0.00 0.09 -0.29 -0.04 1.90 1.65 1cw5A13 ARG 46 HB3 -0.00 0.17 0.23 -0.04 1.80 2.15 1cw5A13 ARG 46 HG2 -0.00 0.01 -0.02 -0.04 1.67 1.61 1cw5A13 ARG 46 HG3 -0.00 -0.03 -0.12 -0.04 1.67 1.47 1cw5A13 ARG 46 HD2 -0.00 -0.04 -0.08 -0.04 3.22 3.06 1cw5A13 ARG 46 HD3 -0.00 0.02 -0.05 -0.04 3.22 3.15 1cw5A13 ARG 47 H -0.00 -0.01 -0.06 -0.55 8.46 7.84 1cw5A13 ARG 47 HA 0.00 0.19 0.53 -0.75 4.34 4.31 1cw5A13 ARG 47 HB2 0.00 -0.05 0.07 -0.04 1.90 1.89 1cw5A13 ARG 47 HB3 0.01 0.03 -0.08 -0.04 1.80 1.71 1cw5A13 ARG 47 HG2 0.00 0.08 -0.10 -0.04 1.67 1.61 1cw5A13 ARG 47 HG3 0.00 -0.09 -0.09 -0.04 1.67 1.45 1cw5A13 ARG 47 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.15 1cw5A13 ARG 47 HD3 0.01 0.02 -0.04 -0.04 3.22 3.17 1cw5A13 PRO 48 HA 0.00 0.15 0.30 -0.51 4.44 4.39 1cw5A13 PRO 48 HB2 0.00 0.05 0.04 -0.04 2.28 2.32 1cw5A13 PRO 48 HB3 0.00 0.03 0.02 -0.04 2.02 2.03 1cw5A13 PRO 48 HG2 0.00 0.06 0.00 -0.04 2.03 2.05 1cw5A13 PRO 48 HG3 0.00 0.07 0.03 -0.04 2.03 2.09 1cw5A13 PRO 48 HD2 0.00 -0.09 0.06 -0.04 3.68 3.61 1cw5A13 PRO 48 HD3 0.00 0.11 0.10 -0.04 3.65 3.82