============================================================================= 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 -12.350 10.829 0.288 -99.200 -91.000 TRP 18 1.040 -8.304 -5.762 -4.858 -99.200 -91.000 TRP6 18 1.020 -10.571 -6.166 -5.369 -99.200 -91.000 PHE 22 1.000 -0.772 -3.920 -7.228 -99.200 -91.000 TYR 26 0.840 2.817 -0.753 -5.904 -99.200 -91.000 PHE 33 1.000 15.098 -1.818 -8.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cw5A2 VAL 1 H -0.14 0.00 0.07 -0.55 8.24 7.62 1cw5A2 VAL 1 HA -0.38 -0.02 0.13 -0.75 4.13 3.11 1cw5A2 VAL 1 HB -0.09 -0.01 -0.02 -0.04 2.12 1.97 1cw5A2 VAL 1 HG13 -0.06 0.01 -0.00 -0.04 0.97 0.87 1cw5A2 VAL 1 HG23 -0.08 0.00 0.03 -0.04 0.95 0.86 1cw5A2 ASN 2 H -0.15 0.15 0.07 -0.55 8.53 8.05 1cw5A2 ASN 2 HA -0.03 0.18 0.58 -0.75 4.76 4.73 1cw5A2 ASN 2 HB2 0.00 0.07 -0.05 -0.04 2.88 2.87 1cw5A2 ASN 2 HB3 -0.03 0.02 0.04 -0.04 2.79 2.78 1cw5A2 ASN 2 HD21 0.02 0.14 -0.59 -0.04 7.03 6.56 1cw5A2 ASN 2 HD22 0.00 -0.04 -0.13 -0.04 7.74 7.53 1cw5A2 TYR 3 H -0.17 -0.01 -0.08 -0.55 8.29 7.47 1cw5A2 TYR 3 HA 0.01 -0.12 0.29 -0.75 4.56 3.99 1cw5A2 TYR 3 HB2 0.01 0.39 0.14 -0.04 3.06 3.56 1cw5A2 TYR 3 HB3 0.01 -0.06 0.06 -0.04 2.98 2.95 1cw5A2 TYR 3 HD2 0.01 0.02 -0.13 -0.04 7.15 7.01 1cw5A2 TYR 3 HE2 0.01 0.00 -0.05 -0.04 6.85 6.78 1cw5A2 GLY 4 H 0.08 0.02 -0.05 -0.55 8.43 7.93 1cw5A2 GLY 4 HA2 0.06 0.19 0.52 -0.51 4.01 4.27 1cw5A2 GLY 4 HA3 0.04 0.09 0.29 -0.51 4.01 3.92 1cw5A2 ASN 5 H 0.07 0.07 -0.09 -0.55 8.53 8.03 1cw5A2 ASN 5 HA 0.02 0.21 0.55 -0.75 4.76 4.78 1cw5A2 ASN 5 HB2 0.04 -0.20 -0.03 -0.04 2.88 2.66 1cw5A2 ASN 5 HB3 0.02 0.03 -0.01 -0.04 2.79 2.79 1cw5A2 ASN 5 HD21 -0.00 -0.05 0.18 -0.04 7.03 7.11 1cw5A2 ASN 5 HD22 -0.00 0.00 0.10 -0.04 7.74 7.80 1cw5A2 GLY 6 H 0.07 0.01 0.06 -0.55 8.43 8.03 1cw5A2 GLY 6 HA2 0.06 0.18 0.51 -0.51 4.01 4.25 1cw5A2 GLY 6 HA3 0.06 0.10 0.30 -0.51 4.01 3.96 1cw5A2 VAL 7 H 0.08 0.15 0.07 -0.55 8.24 7.99 1cw5A2 VAL 7 HA 0.11 0.07 0.33 -0.75 4.13 3.89 1cw5A2 VAL 7 HB 0.07 0.13 0.14 -0.04 2.12 2.41 1cw5A2 VAL 7 HG13 0.12 0.02 -0.22 -0.04 0.97 0.85 1cw5A2 VAL 7 HG23 0.24 -0.05 -0.16 -0.04 0.95 0.94 1cw5A2 SER 8 H 0.07 0.81 0.36 -0.55 8.46 9.14 1cw5A2 SER 8 HA 0.05 0.03 0.40 -0.75 4.49 4.22 1cw5A2 SER 8 HB2 0.11 -0.13 0.16 -0.04 3.95 4.05 1cw5A2 SER 8 HB3 0.12 0.07 0.05 -0.04 3.93 4.13 1cw5A2 CYS 9 H 0.02 0.13 0.05 -0.55 8.50 8.16 1cw5A2 CYS 9 HA 0.01 0.02 0.36 -0.75 4.58 4.22 1cw5A2 CYS 9 HB2 0.03 0.13 0.21 -0.04 2.97 3.30 1cw5A2 CYS 9 HB3 0.02 -0.15 0.10 -0.04 2.97 2.89 1cw5A2 SER 10 H 0.03 0.13 -0.06 -0.55 8.46 8.02 1cw5A2 SER 10 HA 0.07 0.19 0.49 -0.75 4.49 4.49 1cw5A2 SER 10 HB2 0.11 -0.07 0.01 -0.04 3.95 3.96 1cw5A2 SER 10 HB3 0.08 0.05 0.16 -0.04 3.93 4.18 1cw5A2 LYS 11 H 0.04 0.53 0.02 -0.55 8.42 8.45 1cw5A2 LYS 11 HA 0.03 0.01 0.23 -0.75 4.32 3.84 1cw5A2 LYS 11 HB2 0.04 -0.07 -0.21 -0.04 1.87 1.58 1cw5A2 LYS 11 HB3 0.03 0.13 0.20 -0.04 1.79 2.10 1cw5A2 LYS 11 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 1cw5A2 LYS 11 HG3 0.02 -0.01 0.02 -0.04 1.46 1.44 1cw5A2 LYS 11 HD2 0.02 0.03 0.14 -0.04 1.69 1.84 1cw5A2 LYS 11 HD3 0.01 0.03 0.03 -0.04 1.68 1.72 1cw5A2 LYS 11 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1cw5A2 LYS 11 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1cw5A2 THR 12 H 0.02 -0.12 -0.44 -0.55 8.28 7.19 1cw5A2 THR 12 HA 0.01 0.28 0.67 -0.75 4.39 4.60 1cw5A2 THR 12 HB 0.01 -0.26 0.11 -0.04 4.32 4.13 1cw5A2 THR 12 HG23 0.00 0.04 -0.06 -0.04 1.22 1.15 1cw5A2 LYS 13 H 0.00 -0.04 0.03 -0.55 8.42 7.87 1cw5A2 LYS 13 HA 0.00 0.23 0.50 -0.75 4.32 4.30 1cw5A2 LYS 13 HB2 -0.00 0.02 0.17 -0.04 1.87 2.02 1cw5A2 LYS 13 HB3 0.00 0.17 -0.10 -0.04 1.79 1.82 1cw5A2 LYS 13 HG2 -0.00 -0.02 -0.19 -0.04 1.46 1.21 1cw5A2 LYS 13 HG3 -0.00 -0.06 -0.10 -0.04 1.46 1.25 1cw5A2 LYS 13 HD2 -0.00 0.02 0.02 -0.04 1.69 1.68 1cw5A2 LYS 13 HD3 -0.00 0.04 -0.03 -0.04 1.68 1.65 1cw5A2 LYS 13 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.93 1cw5A2 LYS 13 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.83 1cw5A2 CYS 14 H 0.01 -0.01 0.04 -0.55 8.50 7.99 1cw5A2 CYS 14 HA -0.01 0.22 0.70 -0.75 4.58 4.73 1cw5A2 CYS 14 HB2 0.01 -0.03 0.09 -0.04 2.97 3.00 1cw5A2 CYS 14 HB3 -0.00 -0.09 -0.03 -0.04 2.97 2.81 1cw5A2 SER 15 H -0.02 0.08 0.16 -0.55 8.46 8.13 1cw5A2 SER 15 HA -0.01 0.25 0.84 -0.75 4.49 4.81 1cw5A2 SER 15 HB2 -0.02 -0.01 0.03 -0.04 3.95 3.92 1cw5A2 SER 15 HB3 -0.01 0.04 0.10 -0.04 3.93 4.01 1cw5A2 VAL 16 H -0.03 -0.04 -0.01 -0.55 8.24 7.62 1cw5A2 VAL 16 HA -0.03 0.08 0.51 -0.75 4.13 3.94 1cw5A2 VAL 16 HB -0.05 0.20 -0.10 -0.04 2.12 2.12 1cw5A2 VAL 16 HG13 -0.08 -0.02 0.05 -0.04 0.97 0.88 1cw5A2 VAL 16 HG23 -0.11 0.00 -0.10 -0.04 0.95 0.70 1cw5A2 ASN 17 H -0.01 0.23 0.10 -0.55 8.53 8.30 1cw5A2 ASN 17 HA -0.07 0.23 0.88 -0.75 4.76 5.05 1cw5A2 ASN 17 HB2 0.08 0.07 0.10 -0.04 2.88 3.09 1cw5A2 ASN 17 HB3 0.02 0.05 -0.07 -0.04 2.79 2.74 1cw5A2 ASN 17 HD21 0.07 0.50 0.25 -0.04 7.03 7.81 1cw5A2 ASN 17 HD22 0.05 0.03 0.15 -0.04 7.74 7.94 1cw5A2 TRP 18 H 0.09 0.26 0.14 -0.55 7.97 7.91 1cw5A2 TRP 18 HA 0.06 0.05 0.35 -0.75 4.62 4.33 1cw5A2 TRP 18 HB2 0.02 -0.00 0.13 -0.04 3.23 3.34 1cw5A2 TRP 18 HB3 0.03 0.06 -0.04 -0.04 3.23 3.24 1cw5A2 TRP 18 HD1 0.03 -0.06 0.08 -0.04 7.22 7.23 1cw5A2 TRP 18 HE1 -0.02 0.04 0.01 -0.04 10.20 10.19 1cw5A2 TRP 18 HE3 0.00 -0.04 0.03 -0.04 7.59 7.55 1cw5A2 TRP 18 HZ2 -0.02 0.03 0.00 -0.04 7.44 7.42 1cw5A2 TRP 18 HZ3 -0.01 0.02 0.02 -0.04 7.13 7.12 1cw5A2 TRP 18 HH2 -0.01 0.03 0.01 -0.04 7.19 7.18 1cw5A2 GLY 19 H 0.22 0.04 -0.49 -0.55 8.43 7.65 1cw5A2 GLY 19 HA2 0.20 0.08 0.41 -0.51 4.01 4.20 1cw5A2 GLY 19 HA3 0.15 0.20 0.32 -0.51 4.01 4.17 1cw5A2 GLN 20 H 0.10 0.13 0.05 -0.55 8.47 8.21 1cw5A2 GLN 20 HA 0.07 0.10 0.47 -0.75 4.36 4.25 1cw5A2 GLN 20 HB2 0.05 -0.07 0.11 -0.04 2.15 2.20 1cw5A2 GLN 20 HB3 0.03 0.06 0.01 -0.04 2.02 2.09 1cw5A2 GLN 20 HG2 0.06 -0.02 0.06 -0.04 2.40 2.46 1cw5A2 GLN 20 HG3 0.03 0.01 0.04 -0.04 2.39 2.44 1cw5A2 GLN 20 HE21 0.03 -0.04 0.02 -0.04 6.97 6.94 1cw5A2 GLN 20 HE22 0.02 0.05 0.00 -0.04 7.69 7.71 1cw5A2 ALA 21 H 0.12 0.58 -0.12 -0.55 8.40 8.43 1cw5A2 ALA 21 HA 0.08 0.09 0.38 -0.75 4.34 4.13 1cw5A2 ALA 21 HB3 0.11 -0.03 0.01 -0.04 1.41 1.47 1cw5A2 PHE 22 H 0.38 0.36 -0.02 -0.55 8.34 8.51 1cw5A2 PHE 22 HA 0.17 0.03 0.37 -0.75 4.62 4.44 1cw5A2 PHE 22 HB2 0.21 0.01 0.18 -0.04 3.15 3.50 1cw5A2 PHE 22 HB3 0.19 0.11 0.08 -0.04 3.06 3.40 1cw5A2 PHE 22 HD2 0.07 0.01 0.01 -0.04 7.28 7.34 1cw5A2 PHE 22 HE2 -0.18 0.02 0.01 -0.04 7.38 7.19 1cw5A2 PHE 22 HZ -0.17 0.03 0.01 -0.04 7.32 7.16 1cw5A2 GLN 23 H 0.21 0.36 -0.45 -0.55 8.47 8.04 1cw5A2 GLN 23 HA -0.12 -0.01 0.65 -0.75 4.36 4.14 1cw5A2 GLN 23 HB2 0.10 0.29 0.21 -0.04 2.15 2.71 1cw5A2 GLN 23 HB3 -0.05 0.00 -0.03 -0.04 2.02 1.90 1cw5A2 GLN 23 HG2 0.08 -0.07 0.09 -0.04 2.40 2.47 1cw5A2 GLN 23 HG3 0.28 0.03 0.05 -0.04 2.39 2.71 1cw5A2 GLN 23 HE21 0.07 0.06 -0.05 -0.04 6.97 7.01 1cw5A2 GLN 23 HE22 0.05 -0.01 -0.03 -0.04 7.69 7.66 1cw5A2 GLU 24 H 0.01 0.70 -0.01 -0.55 8.60 8.76 1cw5A2 GLU 24 HA -0.08 0.01 0.48 -0.75 4.29 3.95 1cw5A2 GLU 24 HB2 -0.00 0.06 0.19 -0.04 2.09 2.30 1cw5A2 GLU 24 HB3 0.01 0.04 0.14 -0.04 1.99 2.14 1cw5A2 GLU 24 HG2 -0.00 -0.02 -0.00 -0.04 2.34 2.28 1cw5A2 GLU 24 HG3 -0.02 -0.02 0.07 -0.04 2.34 2.33 1cw5A2 ARG 25 H -0.02 0.38 -0.33 -0.55 8.46 7.94 1cw5A2 ARG 25 HA -0.01 0.10 0.56 -0.75 4.34 4.24 1cw5A2 ARG 25 HB2 0.08 0.20 0.09 -0.04 1.90 2.22 1cw5A2 ARG 25 HB3 0.03 0.00 0.06 -0.04 1.80 1.86 1cw5A2 ARG 25 HG2 0.04 -0.00 0.02 -0.04 1.67 1.69 1cw5A2 ARG 25 HG3 0.06 -0.00 -0.01 -0.04 1.67 1.68 1cw5A2 ARG 25 HD2 0.14 -0.03 -0.05 -0.04 3.22 3.24 1cw5A2 ARG 25 HD3 0.16 -0.00 -0.03 -0.04 3.22 3.30 1cw5A2 TYR 26 H -0.16 0.62 0.08 -0.55 8.29 8.27 1cw5A2 TYR 26 HA -0.17 0.08 0.57 -0.75 4.56 4.29 1cw5A2 TYR 26 HB2 -0.37 -0.02 0.11 -0.04 3.06 2.74 1cw5A2 TYR 26 HB3 -1.06 0.17 0.25 -0.04 2.98 2.30 1cw5A2 TYR 26 HD2 -0.48 0.21 -0.11 -0.04 7.15 6.73 1cw5A2 TYR 26 HE2 -0.05 -0.01 -0.02 -0.04 6.85 6.73 1cw5A2 THR 27 H -1.18 0.33 0.17 -0.55 8.28 7.05 1cw5A2 THR 27 HA -0.53 -0.02 0.42 -0.75 4.39 3.51 1cw5A2 THR 27 HB -0.36 0.14 0.07 -0.04 4.32 4.12 1cw5A2 THR 27 HG23 -0.22 -0.02 0.05 -0.04 1.22 0.98 1cw5A2 ALA 28 H -0.21 0.20 -0.74 -0.55 8.40 7.10 1cw5A2 ALA 28 HA -0.07 0.01 0.41 -0.75 4.34 3.94 1cw5A2 ALA 28 HB3 -0.05 0.04 0.10 -0.04 1.41 1.46 1cw5A2 GLY 29 H -0.05 0.40 -0.10 -0.55 8.43 8.13 1cw5A2 GLY 29 HA2 0.02 0.04 0.48 -0.51 4.01 4.04 1cw5A2 GLY 29 HA3 0.01 0.07 0.36 -0.51 4.01 3.94 1cw5A2 ILE 30 H -0.00 0.74 -0.02 -0.55 8.25 8.41 1cw5A2 ILE 30 HA 0.07 0.06 0.49 -0.75 4.18 4.04 1cw5A2 ILE 30 HB 0.08 0.01 0.07 -0.04 1.89 2.00 1cw5A2 ILE 30 HG12 0.09 -0.02 -0.03 -0.04 1.49 1.49 1cw5A2 ILE 30 HG13 0.14 -0.01 -0.15 -0.04 1.21 1.14 1cw5A2 ILE 30 HG23 0.00 0.00 0.02 -0.04 0.93 0.91 1cw5A2 ILE 30 HD13 -0.11 -0.00 0.03 -0.04 0.88 0.76 1cw5A2 ASN 31 H -0.01 0.56 -0.13 -0.55 8.53 8.40 1cw5A2 ASN 31 HA 0.05 -0.00 0.45 -0.75 4.76 4.50 1cw5A2 ASN 31 HB2 -0.05 0.06 0.20 -0.04 2.88 3.06 1cw5A2 ASN 31 HB3 -0.03 0.07 0.18 -0.04 2.79 2.96 1cw5A2 ASN 31 HD21 -0.04 0.01 0.02 -0.04 7.03 6.99 1cw5A2 ASN 31 HD22 -0.02 -0.02 0.01 -0.04 7.74 7.66 1cw5A2 SER 32 H 0.03 0.52 -0.23 -0.55 8.46 8.24 1cw5A2 SER 32 HA -0.00 -0.03 0.42 -0.75 4.49 4.12 1cw5A2 SER 32 HB2 0.03 0.18 0.21 -0.04 3.95 4.34 1cw5A2 SER 32 HB3 0.03 -0.06 0.01 -0.04 3.93 3.87 1cw5A2 PHE 33 H 0.19 0.38 -0.41 -0.55 8.34 7.94 1cw5A2 PHE 33 HA -0.00 -0.01 0.37 -0.75 4.62 4.23 1cw5A2 PHE 33 HB2 0.00 -0.04 0.12 -0.04 3.15 3.19 1cw5A2 PHE 33 HB3 0.00 0.18 0.22 -0.04 3.06 3.42 1cw5A2 PHE 33 HD2 0.00 0.12 0.02 -0.04 7.28 7.39 1cw5A2 PHE 33 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.29 1cw5A2 PHE 33 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.23 1cw5A2 VAL 34 H -0.01 0.37 -0.38 -0.55 8.24 7.68 1cw5A2 VAL 34 HA -0.75 0.05 0.50 -0.75 4.13 3.18 1cw5A2 VAL 34 HB -0.07 0.01 0.19 -0.04 2.12 2.22 1cw5A2 VAL 34 HG13 -0.10 -0.01 -0.04 -0.04 0.97 0.78 1cw5A2 VAL 34 HG23 0.16 0.02 0.09 -0.04 0.95 1.18 1cw5A2 SER 35 H -0.08 0.49 0.09 -0.55 8.46 8.41 1cw5A2 SER 35 HA -0.07 0.04 0.36 -0.75 4.49 4.05 1cw5A2 SER 35 HB2 -0.04 0.03 0.18 -0.04 3.95 4.08 1cw5A2 SER 35 HB3 -0.04 -0.00 0.01 -0.04 3.93 3.86 1cw5A2 GLY 36 H -0.07 0.53 -0.08 -0.55 8.43 8.25 1cw5A2 GLY 36 HA2 -0.05 0.02 0.41 -0.51 4.01 3.89 1cw5A2 GLY 36 HA3 -0.05 0.10 0.32 -0.51 4.01 3.87 1cw5A2 VAL 37 H -0.20 0.44 -0.23 -0.55 8.24 7.69 1cw5A2 VAL 37 HA -0.09 -0.06 0.45 -0.75 4.13 3.67 1cw5A2 VAL 37 HB -0.56 0.25 0.28 -0.04 2.12 2.04 1cw5A2 VAL 37 HG13 -0.14 -0.07 -0.04 -0.04 0.97 0.68 1cw5A2 VAL 37 HG23 -0.16 -0.07 0.11 -0.04 0.95 0.79 1cw5A2 ALA 38 H -0.15 0.55 -0.42 -0.55 8.40 7.82 1cw5A2 ALA 38 HA -0.08 -0.01 0.54 -0.75 4.34 4.03 1cw5A2 ALA 38 HB3 -0.08 -0.02 0.07 -0.04 1.41 1.33 1cw5A2 SER 39 H -0.07 0.39 -0.18 -0.55 8.46 8.06 1cw5A2 SER 39 HA -0.03 0.06 0.55 -0.75 4.49 4.31 1cw5A2 SER 39 HB2 -0.04 0.10 0.19 -0.04 3.95 4.15 1cw5A2 SER 39 HB3 -0.03 -0.02 0.08 -0.04 3.93 3.93 1cw5A2 GLY 40 H -0.04 0.36 0.03 -0.55 8.43 8.23 1cw5A2 GLY 40 HA2 -0.02 0.14 0.65 -0.51 4.01 4.28 1cw5A2 GLY 40 HA3 -0.02 -0.03 0.24 -0.51 4.01 3.69 1cw5A2 ALA 41 H -0.04 0.25 -0.17 -0.55 8.40 7.89 1cw5A2 ALA 41 HA -0.04 0.12 0.43 -0.75 4.34 4.10 1cw5A2 ALA 41 HB3 -0.02 0.04 0.05 -0.04 1.41 1.44 1cw5A2 GLY 42 H -0.03 0.26 0.10 -0.55 8.43 8.21 1cw5A2 GLY 42 HA2 0.00 0.19 0.80 -0.51 4.01 4.50 1cw5A2 GLY 42 HA3 0.00 0.06 0.34 -0.51 4.01 3.90 1cw5A2 SER 43 H 0.00 0.21 -0.27 -0.55 8.46 7.86 1cw5A2 SER 43 HA 0.04 0.24 0.83 -0.75 4.49 4.84 1cw5A2 SER 43 HB2 0.04 0.03 0.15 -0.04 3.95 4.13 1cw5A2 SER 43 HB3 0.03 0.02 0.01 -0.04 3.93 3.95 1cw5A2 ILE 44 H 0.01 0.01 -0.16 -0.55 8.25 7.57 1cw5A2 ILE 44 HA 0.01 0.26 0.87 -0.75 4.18 4.57 1cw5A2 ILE 44 HB 0.01 0.02 0.11 -0.04 1.89 1.99 1cw5A2 ILE 44 HG12 0.00 0.05 -0.01 -0.04 1.49 1.49 1cw5A2 ILE 44 HG13 0.00 -0.08 -0.02 -0.04 1.21 1.08 1cw5A2 ILE 44 HG23 0.01 0.03 -0.10 -0.04 0.93 0.82 1cw5A2 ILE 44 HD13 0.00 0.03 0.03 -0.04 0.88 0.89 1cw5A2 GLY 45 H 0.01 -0.02 -0.12 -0.55 8.43 7.75 1cw5A2 GLY 45 HA2 0.01 0.03 0.32 -0.51 4.01 3.86 1cw5A2 GLY 45 HA3 0.01 0.18 0.58 -0.51 4.01 4.27 1cw5A2 ARG 46 H 0.00 -0.02 -0.80 -0.55 8.46 7.09 1cw5A2 ARG 46 HA 0.00 -0.04 0.34 -0.75 4.34 3.90 1cw5A2 ARG 46 HB2 0.00 -0.08 -0.34 -0.04 1.90 1.43 1cw5A2 ARG 46 HB3 0.00 0.09 0.19 -0.04 1.80 2.04 1cw5A2 ARG 46 HG2 0.00 -0.01 0.01 -0.04 1.67 1.63 1cw5A2 ARG 46 HG3 -0.00 0.05 0.02 -0.04 1.67 1.70 1cw5A2 ARG 46 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 1cw5A2 ARG 46 HD3 0.00 0.00 -0.05 -0.04 3.22 3.13 1cw5A2 ARG 47 H 0.00 0.19 0.14 -0.55 8.46 8.24 1cw5A2 ARG 47 HA 0.00 0.15 0.61 -0.75 4.34 4.34 1cw5A2 ARG 47 HB2 0.00 -0.07 -0.07 -0.04 1.90 1.73 1cw5A2 ARG 47 HB3 0.00 0.07 0.01 -0.04 1.80 1.85 1cw5A2 ARG 47 HG2 0.00 -0.00 0.03 -0.04 1.67 1.66 1cw5A2 ARG 47 HG3 0.00 0.11 -0.67 -0.04 1.67 1.08 1cw5A2 ARG 47 HD2 0.00 -0.01 -0.06 -0.04 3.22 3.11 1cw5A2 ARG 47 HD3 0.00 -0.03 -0.06 -0.04 3.22 3.10 1cw5A2 PRO 48 HA 0.00 0.13 0.32 -0.51 4.44 4.39 1cw5A2 PRO 48 HB2 0.00 0.03 0.08 -0.04 2.28 2.34 1cw5A2 PRO 48 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 1cw5A2 PRO 48 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 1cw5A2 PRO 48 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 1cw5A2 PRO 48 HD2 0.00 0.11 0.16 -0.04 3.68 3.92 1cw5A2 PRO 48 HD3 0.00 0.16 0.13 -0.04 3.65 3.89