============================================================================= 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 -26.035 6.173 1.419 -99.200 -91.000 TRP 18 1.040 -8.744 -2.272 -4.790 -99.200 -91.000 TRP6 18 1.020 -11.007 -1.823 -5.260 -99.200 -91.000 PHE 22 1.000 -0.429 -3.608 -7.328 -99.200 -91.000 TYR 26 0.840 3.099 -0.671 -5.728 -99.200 -91.000 PHE 33 1.000 14.808 -1.669 -8.179 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cw5A15 VAL 1 H -0.09 0.00 0.06 -0.55 8.24 7.65 1cw5A15 VAL 1 HA -0.20 -0.05 0.15 -0.75 4.13 3.28 1cw5A15 VAL 1 HB -0.07 -0.00 0.11 -0.04 2.12 2.12 1cw5A15 VAL 1 HG13 -0.06 -0.01 -0.02 -0.04 0.97 0.84 1cw5A15 VAL 1 HG23 -0.05 0.00 0.03 -0.04 0.95 0.89 1cw5A15 ASN 2 H -0.51 0.26 0.14 -0.55 8.53 7.88 1cw5A15 ASN 2 HA -0.17 0.07 0.59 -0.75 4.76 4.50 1cw5A15 ASN 2 HB2 -0.08 0.01 0.07 -0.04 2.88 2.85 1cw5A15 ASN 2 HB3 -0.10 0.13 -0.14 -0.04 2.79 2.64 1cw5A15 ASN 2 HD21 -0.10 0.04 -0.25 -0.04 7.03 6.68 1cw5A15 ASN 2 HD22 -0.08 0.00 -0.05 -0.04 7.74 7.56 1cw5A15 TYR 3 H -0.00 0.27 0.19 -0.55 8.29 8.20 1cw5A15 TYR 3 HA 0.01 0.18 0.53 -0.75 4.56 4.52 1cw5A15 TYR 3 HB2 0.01 0.00 -0.08 -0.04 3.06 2.94 1cw5A15 TYR 3 HB3 0.01 -0.29 0.18 -0.04 2.98 2.84 1cw5A15 TYR 3 HD2 0.00 -0.05 0.02 -0.04 7.15 7.09 1cw5A15 TYR 3 HE2 0.00 0.02 -0.00 -0.04 6.85 6.83 1cw5A15 GLY 4 H 0.17 0.08 0.11 -0.55 8.43 8.24 1cw5A15 GLY 4 HA2 0.07 0.17 0.56 -0.51 4.01 4.30 1cw5A15 GLY 4 HA3 0.06 0.10 0.37 -0.51 4.01 4.03 1cw5A15 ASN 5 H 0.07 -0.01 -0.01 -0.55 8.53 8.02 1cw5A15 ASN 5 HA 0.03 0.19 0.56 -0.75 4.76 4.78 1cw5A15 ASN 5 HB2 0.01 0.12 -0.26 -0.04 2.88 2.71 1cw5A15 ASN 5 HB3 -0.03 -0.17 0.03 -0.04 2.79 2.58 1cw5A15 ASN 5 HD21 0.01 0.04 0.03 -0.04 7.03 7.07 1cw5A15 ASN 5 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1cw5A15 GLY 6 H -0.07 0.05 0.08 -0.55 8.43 7.94 1cw5A15 GLY 6 HA2 -0.04 -0.01 0.27 -0.51 4.01 3.72 1cw5A15 GLY 6 HA3 -0.01 0.26 0.92 -0.51 4.01 4.67 1cw5A15 VAL 7 H -0.30 0.09 0.05 -0.55 8.24 7.54 1cw5A15 VAL 7 HA -0.10 0.18 0.69 -0.75 4.13 4.14 1cw5A15 VAL 7 HB -0.23 -0.06 0.11 -0.04 2.12 1.89 1cw5A15 VAL 7 HG13 -0.52 0.00 0.12 -0.04 0.97 0.53 1cw5A15 VAL 7 HG23 -0.10 0.03 0.09 -0.04 0.95 0.92 1cw5A15 SER 8 H -0.05 0.34 -0.46 -0.55 8.46 7.74 1cw5A15 SER 8 HA -0.02 -0.07 0.30 -0.75 4.49 3.95 1cw5A15 SER 8 HB2 -0.02 0.01 -0.00 -0.04 3.95 3.90 1cw5A15 SER 8 HB3 -0.03 -0.04 -0.21 -0.04 3.93 3.61 1cw5A15 CYS 9 H -0.01 0.08 -0.07 -0.55 8.50 7.95 1cw5A15 CYS 9 HA 0.02 0.26 0.62 -0.75 4.58 4.73 1cw5A15 CYS 9 HB2 0.03 -0.09 0.02 -0.04 2.97 2.88 1cw5A15 CYS 9 HB3 0.06 0.12 -0.10 -0.04 2.97 3.00 1cw5A15 SER 10 H 0.00 0.12 0.13 -0.55 8.46 8.16 1cw5A15 SER 10 HA -0.01 0.16 0.44 -0.75 4.49 4.33 1cw5A15 SER 10 HB2 -0.01 -0.07 0.06 -0.04 3.95 3.88 1cw5A15 SER 10 HB3 -0.00 0.09 -0.02 -0.04 3.93 3.96 1cw5A15 LYS 11 H 0.01 -0.30 0.05 -0.55 8.42 7.63 1cw5A15 LYS 11 HA 0.00 0.14 0.49 -0.75 4.32 4.19 1cw5A15 LYS 11 HB2 0.01 -0.01 0.10 -0.04 1.87 1.92 1cw5A15 LYS 11 HB3 0.01 0.30 -0.15 -0.04 1.79 1.90 1cw5A15 LYS 11 HG2 0.02 -0.26 -0.21 -0.04 1.46 0.97 1cw5A15 LYS 11 HG3 0.02 -0.01 -0.19 -0.04 1.46 1.24 1cw5A15 LYS 11 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.60 1cw5A15 LYS 11 HD3 0.02 0.25 -0.10 -0.04 1.68 1.80 1cw5A15 LYS 11 HE2 0.04 0.09 -0.01 -0.04 2.99 3.07 1cw5A15 LYS 11 HE3 0.05 -0.12 -0.06 -0.04 2.99 2.82 1cw5A15 THR 12 H 0.01 -0.39 0.22 -0.55 8.28 7.57 1cw5A15 THR 12 HA 0.00 0.21 0.68 -0.75 4.39 4.54 1cw5A15 THR 12 HB 0.01 0.12 -0.12 -0.04 4.32 4.29 1cw5A15 THR 12 HG23 0.02 -0.03 -0.11 -0.04 1.22 1.05 1cw5A15 LYS 13 H 0.01 -0.23 0.24 -0.55 8.42 7.89 1cw5A15 LYS 13 HA -0.00 0.22 0.53 -0.75 4.32 4.31 1cw5A15 LYS 13 HB2 0.01 0.03 -0.31 -0.04 1.87 1.56 1cw5A15 LYS 13 HB3 0.02 -0.04 0.03 -0.04 1.79 1.76 1cw5A15 LYS 13 HG2 0.01 0.03 0.03 -0.04 1.46 1.48 1cw5A15 LYS 13 HG3 0.00 -0.13 0.13 -0.04 1.46 1.42 1cw5A15 LYS 13 HD2 -0.00 0.00 0.14 -0.04 1.69 1.79 1cw5A15 LYS 13 HD3 0.00 0.19 0.07 -0.04 1.68 1.90 1cw5A15 LYS 13 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1cw5A15 LYS 13 HE3 -0.00 -0.05 0.02 -0.04 2.99 2.92 1cw5A15 CYS 14 H 0.00 0.14 0.09 -0.55 8.50 8.18 1cw5A15 CYS 14 HA -0.01 0.02 0.43 -0.75 4.58 4.27 1cw5A15 CYS 14 HB2 -0.01 0.13 0.42 -0.04 2.97 3.46 1cw5A15 CYS 14 HB3 -0.01 0.03 0.08 -0.04 2.97 3.04 1cw5A15 SER 15 H -0.06 0.23 0.21 -0.55 8.46 8.30 1cw5A15 SER 15 HA -0.10 0.14 0.42 -0.75 4.49 4.19 1cw5A15 SER 15 HB2 -0.11 -0.06 0.03 -0.04 3.95 3.77 1cw5A15 SER 15 HB3 -0.06 0.26 -0.03 -0.04 3.93 4.06 1cw5A15 VAL 16 H -0.22 0.24 0.08 -0.55 8.24 7.79 1cw5A15 VAL 16 HA -0.82 0.13 0.63 -0.75 4.13 3.31 1cw5A15 VAL 16 HB -0.45 0.09 0.12 -0.04 2.12 1.84 1cw5A15 VAL 16 HG13 -0.21 0.01 0.14 -0.04 0.97 0.86 1cw5A15 VAL 16 HG23 -1.10 -0.03 -0.05 -0.04 0.95 -0.26 1cw5A15 ASN 17 H -0.31 0.49 0.28 -0.55 8.53 8.45 1cw5A15 ASN 17 HA -0.08 0.09 0.36 -0.75 4.76 4.38 1cw5A15 ASN 17 HB2 -0.02 0.08 0.18 -0.04 2.88 3.08 1cw5A15 ASN 17 HB3 0.09 0.03 -0.00 -0.04 2.79 2.87 1cw5A15 ASN 17 HD21 0.06 -0.05 0.10 -0.04 7.03 7.10 1cw5A15 ASN 17 HD22 0.03 0.04 0.05 -0.04 7.74 7.83 1cw5A15 TRP 18 H -0.40 0.09 -0.39 -0.55 7.97 6.73 1cw5A15 TRP 18 HA 0.04 0.17 0.70 -0.75 4.62 4.78 1cw5A15 TRP 18 HB2 0.04 0.00 0.18 -0.04 3.23 3.42 1cw5A15 TRP 18 HB3 0.03 0.05 0.06 -0.04 3.23 3.32 1cw5A15 TRP 18 HD1 0.05 -0.06 -0.10 -0.04 7.22 7.07 1cw5A15 TRP 18 HE1 -0.01 0.04 -0.04 -0.04 10.20 10.15 1cw5A15 TRP 18 HE3 0.01 -0.00 0.03 -0.04 7.59 7.59 1cw5A15 TRP 18 HZ2 -0.01 0.04 -0.00 -0.04 7.44 7.43 1cw5A15 TRP 18 HZ3 0.00 0.04 0.04 -0.04 7.13 7.17 1cw5A15 TRP 18 HH2 -0.00 0.04 0.01 -0.04 7.19 7.20 1cw5A15 GLY 19 H -0.14 0.46 -0.51 -0.55 8.43 7.70 1cw5A15 GLY 19 HA2 0.09 0.08 0.45 -0.51 4.01 4.12 1cw5A15 GLY 19 HA3 -0.05 0.15 0.30 -0.51 4.01 3.91 1cw5A15 GLN 20 H 0.05 0.22 -0.12 -0.55 8.47 8.08 1cw5A15 GLN 20 HA 0.05 0.12 0.44 -0.75 4.36 4.21 1cw5A15 GLN 20 HB2 0.05 0.05 0.09 -0.04 2.15 2.30 1cw5A15 GLN 20 HB3 0.04 0.05 -0.00 -0.04 2.02 2.06 1cw5A15 GLN 20 HG2 0.01 0.05 0.02 -0.04 2.40 2.43 1cw5A15 GLN 20 HG3 0.01 -0.04 -0.02 -0.04 2.39 2.30 1cw5A15 GLN 20 HE21 0.00 0.01 -0.01 -0.04 6.97 6.94 1cw5A15 GLN 20 HE22 0.00 0.02 -0.00 -0.04 7.69 7.67 1cw5A15 ALA 21 H 0.16 0.09 -0.37 -0.55 8.40 7.74 1cw5A15 ALA 21 HA 0.11 0.12 0.40 -0.75 4.34 4.21 1cw5A15 ALA 21 HB3 0.19 0.05 0.11 -0.04 1.41 1.72 1cw5A15 PHE 22 H 0.37 0.35 0.01 -0.55 8.34 8.51 1cw5A15 PHE 22 HA 0.15 0.05 0.38 -0.75 4.62 4.45 1cw5A15 PHE 22 HB2 0.17 0.04 0.14 -0.04 3.15 3.46 1cw5A15 PHE 22 HB3 0.21 0.07 0.04 -0.04 3.06 3.34 1cw5A15 PHE 22 HD2 0.07 0.01 0.01 -0.04 7.28 7.33 1cw5A15 PHE 22 HE2 -0.17 0.03 0.01 -0.04 7.38 7.21 1cw5A15 PHE 22 HZ -0.14 0.04 0.01 -0.04 7.32 7.19 1cw5A15 GLN 23 H 0.21 0.31 -0.48 -0.55 8.47 7.96 1cw5A15 GLN 23 HA -0.06 -0.00 0.59 -0.75 4.36 4.14 1cw5A15 GLN 23 HB2 0.17 0.03 0.12 -0.04 2.15 2.42 1cw5A15 GLN 23 HB3 0.04 0.06 0.15 -0.04 2.02 2.23 1cw5A15 GLN 23 HG2 -0.17 -0.01 -0.20 -0.04 2.40 1.99 1cw5A15 GLN 23 HG3 -0.12 -0.03 0.05 -0.04 2.39 2.25 1cw5A15 GLN 23 HE21 -0.06 0.00 -0.09 -0.04 6.97 6.77 1cw5A15 GLN 23 HE22 -0.02 0.00 -0.05 -0.04 7.69 7.58 1cw5A15 GLU 24 H 0.01 0.62 -0.10 -0.55 8.60 8.59 1cw5A15 GLU 24 HA -0.08 0.02 0.49 -0.75 4.29 3.96 1cw5A15 GLU 24 HB2 0.00 0.05 0.19 -0.04 2.09 2.28 1cw5A15 GLU 24 HB3 0.02 0.05 0.17 -0.04 1.99 2.18 1cw5A15 GLU 24 HG2 -0.03 -0.03 0.12 -0.04 2.34 2.36 1cw5A15 GLU 24 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 1cw5A15 ARG 25 H -0.01 0.39 -0.26 -0.55 8.46 8.03 1cw5A15 ARG 25 HA -0.01 0.10 0.54 -0.75 4.34 4.22 1cw5A15 ARG 25 HB2 0.08 0.20 0.11 -0.04 1.90 2.25 1cw5A15 ARG 25 HB3 0.05 -0.01 0.08 -0.04 1.80 1.89 1cw5A15 ARG 25 HG2 0.04 0.01 0.03 -0.04 1.67 1.71 1cw5A15 ARG 25 HG3 0.09 -0.03 -0.02 -0.04 1.67 1.68 1cw5A15 ARG 25 HD2 0.04 -0.01 -0.09 -0.04 3.22 3.12 1cw5A15 ARG 25 HD3 0.06 0.00 -0.02 -0.04 3.22 3.22 1cw5A15 TYR 26 H -0.17 0.61 0.08 -0.55 8.29 8.27 1cw5A15 TYR 26 HA -0.17 0.05 0.48 -0.75 4.56 4.16 1cw5A15 TYR 26 HB2 -0.48 -0.03 0.11 -0.04 3.06 2.62 1cw5A15 TYR 26 HB3 -1.27 0.26 0.29 -0.04 2.98 2.21 1cw5A15 TYR 26 HD2 -0.46 0.12 -0.22 -0.04 7.15 6.55 1cw5A15 TYR 26 HE2 -0.04 -0.01 -0.03 -0.04 6.85 6.73 1cw5A15 THR 27 H -1.20 0.33 0.09 -0.55 8.28 6.95 1cw5A15 THR 27 HA -0.53 -0.01 0.38 -0.75 4.39 3.48 1cw5A15 THR 27 HB -0.38 0.12 0.07 -0.04 4.32 4.09 1cw5A15 THR 27 HG23 -0.24 -0.02 0.01 -0.04 1.22 0.93 1cw5A15 ALA 28 H -0.22 0.21 -0.67 -0.55 8.40 7.18 1cw5A15 ALA 28 HA -0.08 -0.01 0.35 -0.75 4.34 3.85 1cw5A15 ALA 28 HB3 -0.06 0.05 0.11 -0.04 1.41 1.47 1cw5A15 GLY 29 H -0.05 0.40 -0.17 -0.55 8.43 8.06 1cw5A15 GLY 29 HA2 0.02 0.05 0.53 -0.51 4.01 4.10 1cw5A15 GLY 29 HA3 0.02 0.06 0.36 -0.51 4.01 3.94 1cw5A15 ILE 30 H 0.03 0.66 0.10 -0.55 8.25 8.49 1cw5A15 ILE 30 HA 0.22 0.02 0.39 -0.75 4.18 4.05 1cw5A15 ILE 30 HB 0.16 0.00 0.09 -0.04 1.89 2.09 1cw5A15 ILE 30 HG12 0.22 0.01 -0.08 -0.04 1.49 1.60 1cw5A15 ILE 30 HG13 0.39 -0.03 0.10 -0.04 1.21 1.63 1cw5A15 ILE 30 HG23 0.06 -0.00 -0.06 -0.04 0.93 0.89 1cw5A15 ILE 30 HD13 0.15 -0.00 -0.01 -0.04 0.88 0.98 1cw5A15 ASN 31 H -0.01 0.56 -0.39 -0.55 8.53 8.14 1cw5A15 ASN 31 HA -0.03 0.02 0.50 -0.75 4.76 4.49 1cw5A15 ASN 31 HB2 -0.08 0.04 0.12 -0.04 2.88 2.92 1cw5A15 ASN 31 HB3 -0.05 0.08 0.15 -0.04 2.79 2.93 1cw5A15 ASN 31 HD21 -0.07 0.00 0.00 -0.04 7.03 6.92 1cw5A15 ASN 31 HD22 -0.05 -0.02 -0.01 -0.04 7.74 7.62 1cw5A15 SER 32 H 0.01 0.48 -0.09 -0.55 8.46 8.31 1cw5A15 SER 32 HA -0.02 -0.02 0.39 -0.75 4.49 4.08 1cw5A15 SER 32 HB2 0.04 0.13 0.18 -0.04 3.95 4.26 1cw5A15 SER 32 HB3 0.02 -0.07 0.09 -0.04 3.93 3.93 1cw5A15 PHE 33 H 0.16 0.41 -0.39 -0.55 8.34 7.97 1cw5A15 PHE 33 HA -0.00 0.00 0.36 -0.75 4.62 4.22 1cw5A15 PHE 33 HB2 0.00 -0.04 0.08 -0.04 3.15 3.15 1cw5A15 PHE 33 HB3 0.00 0.12 0.13 -0.04 3.06 3.27 1cw5A15 PHE 33 HD2 0.01 0.06 0.06 -0.04 7.28 7.37 1cw5A15 PHE 33 HE2 0.01 -0.04 -0.03 -0.04 7.38 7.29 1cw5A15 PHE 33 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.21 1cw5A15 VAL 34 H -0.28 0.40 -0.34 -0.55 8.24 7.47 1cw5A15 VAL 34 HA -0.84 -0.01 0.44 -0.75 4.13 2.97 1cw5A15 VAL 34 HB -0.20 0.04 0.21 -0.04 2.12 2.13 1cw5A15 VAL 34 HG13 -0.22 -0.02 -0.05 -0.04 0.97 0.64 1cw5A15 VAL 34 HG23 -0.33 0.00 0.16 -0.04 0.95 0.74 1cw5A15 SER 35 H -0.14 0.51 0.06 -0.55 8.46 8.34 1cw5A15 SER 35 HA -0.08 0.03 0.35 -0.75 4.49 4.04 1cw5A15 SER 35 HB2 -0.05 0.06 0.17 -0.04 3.95 4.09 1cw5A15 SER 35 HB3 -0.04 -0.00 0.01 -0.04 3.93 3.86 1cw5A15 GLY 36 H -0.05 0.52 -0.15 -0.55 8.43 8.21 1cw5A15 GLY 36 HA2 -0.02 0.04 0.45 -0.51 4.01 3.97 1cw5A15 GLY 36 HA3 -0.00 0.07 0.31 -0.51 4.01 3.88 1cw5A15 VAL 37 H -0.08 0.55 -0.10 -0.55 8.24 8.06 1cw5A15 VAL 37 HA 0.02 -0.07 0.47 -0.75 4.13 3.80 1cw5A15 VAL 37 HB 0.09 0.16 0.23 -0.04 2.12 2.56 1cw5A15 VAL 37 HG13 -0.48 0.05 0.06 -0.04 0.97 0.56 1cw5A15 VAL 37 HG23 0.14 -0.06 0.08 -0.04 0.95 1.07 1cw5A15 ALA 38 H -0.10 0.65 -0.36 -0.55 8.40 8.04 1cw5A15 ALA 38 HA -0.06 -0.03 0.56 -0.75 4.34 4.06 1cw5A15 ALA 38 HB3 -0.08 -0.00 0.06 -0.04 1.41 1.35 1cw5A15 SER 39 H -0.04 0.35 -0.25 -0.55 8.46 7.98 1cw5A15 SER 39 HA -0.02 0.01 0.39 -0.75 4.49 4.12 1cw5A15 SER 39 HB2 -0.02 0.07 0.23 -0.04 3.95 4.19 1cw5A15 SER 39 HB3 -0.01 -0.02 0.00 -0.04 3.93 3.86 1cw5A15 GLY 40 H -0.01 0.08 -0.51 -0.55 8.43 7.44 1cw5A15 GLY 40 HA2 -0.00 -0.02 0.21 -0.51 4.01 3.69 1cw5A15 GLY 40 HA3 -0.00 0.23 0.89 -0.51 4.01 4.61 1cw5A15 ALA 41 H 0.00 0.11 0.09 -0.55 8.40 8.06 1cw5A15 ALA 41 HA 0.01 0.10 0.39 -0.75 4.34 4.08 1cw5A15 ALA 41 HB3 0.02 0.01 0.04 -0.04 1.41 1.43 1cw5A15 GLY 42 H 0.02 -0.04 -0.19 -0.55 8.43 7.66 1cw5A15 GLY 42 HA2 0.01 -0.01 0.22 -0.51 4.01 3.73 1cw5A15 GLY 42 HA3 0.01 0.27 0.87 -0.51 4.01 4.65 1cw5A15 SER 43 H 0.02 0.08 0.01 -0.55 8.46 8.02 1cw5A15 SER 43 HA 0.02 0.14 0.46 -0.75 4.49 4.36 1cw5A15 SER 43 HB2 0.04 0.00 0.01 -0.04 3.95 3.97 1cw5A15 SER 43 HB3 0.03 0.24 -0.03 -0.04 3.93 4.13 1cw5A15 ILE 44 H 0.03 0.05 0.06 -0.55 8.25 7.84 1cw5A15 ILE 44 HA 0.02 0.23 0.67 -0.75 4.18 4.36 1cw5A15 ILE 44 HB 0.04 -0.14 0.06 -0.04 1.89 1.81 1cw5A15 ILE 44 HG12 0.07 0.09 -0.21 -0.04 1.49 1.40 1cw5A15 ILE 44 HG13 0.07 -0.07 0.11 -0.04 1.21 1.28 1cw5A15 ILE 44 HG23 0.04 0.10 0.00 -0.04 0.93 1.03 1cw5A15 ILE 44 HD13 0.15 0.02 -0.00 -0.04 0.88 1.00 1cw5A15 GLY 45 H 0.03 0.14 0.15 -0.55 8.43 8.21 1cw5A15 GLY 45 HA2 -0.01 0.06 0.35 -0.51 4.01 3.90 1cw5A15 GLY 45 HA3 -0.00 0.13 0.46 -0.51 4.01 4.08 1cw5A15 ARG 46 H 0.02 -0.04 -0.37 -0.55 8.46 7.52 1cw5A15 ARG 46 HA 0.00 0.26 0.80 -0.75 4.34 4.65 1cw5A15 ARG 46 HB2 0.01 -0.05 -0.06 -0.04 1.90 1.75 1cw5A15 ARG 46 HB3 0.01 -0.02 0.16 -0.04 1.80 1.91 1cw5A15 ARG 46 HG2 0.00 0.03 0.02 -0.04 1.67 1.68 1cw5A15 ARG 46 HG3 0.01 0.16 -0.23 -0.04 1.67 1.56 1cw5A15 ARG 46 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 1cw5A15 ARG 46 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 1cw5A15 ARG 47 H 0.00 0.07 -0.13 -0.55 8.46 7.85 1cw5A15 ARG 47 HA 0.02 0.20 0.80 -0.75 4.34 4.61 1cw5A15 ARG 47 HB2 0.02 -0.10 0.07 -0.04 1.90 1.85 1cw5A15 ARG 47 HB3 0.03 0.16 -0.05 -0.04 1.80 1.91 1cw5A15 ARG 47 HG2 0.05 -0.06 -0.14 -0.04 1.67 1.47 1cw5A15 ARG 47 HG3 0.10 -0.03 -0.02 -0.04 1.67 1.67 1cw5A15 ARG 47 HD2 0.07 -0.04 -0.01 -0.04 3.22 3.20 1cw5A15 ARG 47 HD3 0.05 0.08 0.02 -0.04 3.22 3.34 1cw5A15 PRO 48 HA -0.00 0.16 0.27 -0.51 4.44 4.36 1cw5A15 PRO 48 HB2 0.01 0.02 0.06 -0.04 2.28 2.32 1cw5A15 PRO 48 HB3 0.01 0.05 0.03 -0.04 2.02 2.07 1cw5A15 PRO 48 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 1cw5A15 PRO 48 HG3 0.02 0.05 0.06 -0.04 2.03 2.11 1cw5A15 PRO 48 HD2 0.03 0.06 0.17 -0.04 3.68 3.89 1cw5A15 PRO 48 HD3 0.02 0.22 0.17 -0.04 3.65 4.01