============================================================================= 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 -7.910 4.303 10.603 -99.200 -91.000 TRP 18 1.040 -5.986 -8.156 -4.832 -99.200 -91.000 TRP6 18 1.020 -7.164 -10.190 -4.631 -99.200 -91.000 PHE 22 1.000 -0.210 -4.307 -7.195 -99.200 -91.000 TYR 26 0.840 2.651 -0.650 -5.709 -99.200 -91.000 PHE 33 1.000 14.697 -1.842 -8.490 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cw5A14 VAL 1 H 0.05 0.00 0.05 -0.55 8.24 7.79 1cw5A14 VAL 1 HA 0.18 -0.00 0.13 -0.75 4.13 3.69 1cw5A14 VAL 1 HB 0.03 -0.03 0.08 -0.04 2.12 2.16 1cw5A14 VAL 1 HG13 0.02 0.02 0.03 -0.04 0.97 1.00 1cw5A14 VAL 1 HG23 0.02 -0.03 0.05 -0.04 0.95 0.95 1cw5A14 ASN 2 H 0.06 0.10 0.03 -0.55 8.53 8.17 1cw5A14 ASN 2 HA 0.06 -0.03 0.40 -0.75 4.76 4.43 1cw5A14 ASN 2 HB2 0.05 0.03 -0.41 -0.04 2.88 2.51 1cw5A14 ASN 2 HB3 0.06 0.03 0.15 -0.04 2.79 2.98 1cw5A14 ASN 2 HD21 0.01 0.04 -0.06 -0.04 7.03 6.98 1cw5A14 ASN 2 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.67 1cw5A14 TYR 3 H 0.19 0.66 -0.18 -0.55 8.29 8.40 1cw5A14 TYR 3 HA 0.00 0.02 0.32 -0.75 4.56 4.15 1cw5A14 TYR 3 HB2 0.00 0.12 -0.38 -0.04 3.06 2.76 1cw5A14 TYR 3 HB3 0.00 -0.14 0.03 -0.04 2.98 2.83 1cw5A14 TYR 3 HD2 0.00 -0.07 -0.20 -0.04 7.15 6.85 1cw5A14 TYR 3 HE2 0.00 0.04 -0.05 -0.04 6.85 6.80 1cw5A14 GLY 4 H -0.05 0.18 0.01 -0.55 8.43 8.03 1cw5A14 GLY 4 HA2 0.03 0.19 0.81 -0.51 4.01 4.54 1cw5A14 GLY 4 HA3 -0.00 0.06 0.35 -0.51 4.01 3.90 1cw5A14 ASN 5 H 0.05 0.14 -0.17 -0.55 8.53 8.00 1cw5A14 ASN 5 HA 0.01 0.15 0.54 -0.75 4.76 4.71 1cw5A14 ASN 5 HB2 -0.03 0.05 -0.34 -0.04 2.88 2.52 1cw5A14 ASN 5 HB3 0.02 -0.07 -0.10 -0.04 2.79 2.60 1cw5A14 ASN 5 HD21 0.01 -0.02 -0.10 -0.04 7.03 6.87 1cw5A14 ASN 5 HD22 0.00 0.01 -0.05 -0.04 7.74 7.66 1cw5A14 GLY 6 H 0.09 0.03 -0.05 -0.55 8.43 7.95 1cw5A14 GLY 6 HA2 0.05 -0.08 0.38 -0.51 4.01 3.85 1cw5A14 GLY 6 HA3 0.04 0.29 0.85 -0.51 4.01 4.68 1cw5A14 VAL 7 H 0.07 0.08 0.16 -0.55 8.24 8.00 1cw5A14 VAL 7 HA 0.08 0.21 0.64 -0.75 4.13 4.31 1cw5A14 VAL 7 HB -0.01 0.07 -0.01 -0.04 2.12 2.12 1cw5A14 VAL 7 HG13 0.04 -0.00 -0.02 -0.04 0.97 0.95 1cw5A14 VAL 7 HG23 -0.01 -0.04 0.01 -0.04 0.95 0.87 1cw5A14 SER 8 H 0.03 -0.11 0.01 -0.55 8.46 7.84 1cw5A14 SER 8 HA 0.01 -0.07 0.40 -0.75 4.49 4.07 1cw5A14 SER 8 HB2 0.01 0.05 0.02 -0.04 3.95 3.99 1cw5A14 SER 8 HB3 0.02 -0.03 -0.18 -0.04 3.93 3.70 1cw5A14 CYS 9 H 0.01 0.03 0.12 -0.55 8.50 8.11 1cw5A14 CYS 9 HA 0.00 0.28 0.74 -0.75 4.58 4.84 1cw5A14 CYS 9 HB2 0.00 -0.01 0.10 -0.04 2.97 3.03 1cw5A14 CYS 9 HB3 0.00 -0.20 0.09 -0.04 2.97 2.82 1cw5A14 SER 10 H 0.00 0.06 0.18 -0.55 8.46 8.16 1cw5A14 SER 10 HA 0.00 0.29 0.82 -0.75 4.49 4.85 1cw5A14 SER 10 HB2 0.00 0.09 0.05 -0.04 3.95 4.05 1cw5A14 SER 10 HB3 0.00 -0.08 0.16 -0.04 3.93 3.98 1cw5A14 LYS 11 H 0.00 0.01 0.12 -0.55 8.42 8.00 1cw5A14 LYS 11 HA 0.00 0.22 0.48 -0.75 4.32 4.27 1cw5A14 LYS 11 HB2 0.00 -0.00 0.09 -0.04 1.87 1.91 1cw5A14 LYS 11 HB3 0.00 -0.07 -0.08 -0.04 1.79 1.60 1cw5A14 LYS 11 HG2 0.00 0.05 0.05 -0.04 1.46 1.52 1cw5A14 LYS 11 HG3 0.00 0.04 0.05 -0.04 1.46 1.51 1cw5A14 LYS 11 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.62 1cw5A14 LYS 11 HD3 0.00 0.03 -0.03 -0.04 1.68 1.65 1cw5A14 LYS 11 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1cw5A14 LYS 11 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1cw5A14 THR 12 H 0.00 -0.07 -0.54 -0.55 8.28 7.12 1cw5A14 THR 12 HA 0.01 -0.10 0.23 -0.75 4.39 3.78 1cw5A14 THR 12 HB 0.01 0.05 -0.11 -0.04 4.32 4.22 1cw5A14 THR 12 HG23 0.00 0.03 -0.10 -0.04 1.22 1.11 1cw5A14 LYS 13 H 0.01 -0.09 -0.23 -0.55 8.42 7.55 1cw5A14 LYS 13 HA 0.01 0.17 0.45 -0.75 4.32 4.20 1cw5A14 LYS 13 HB2 0.00 0.22 -0.38 -0.04 1.87 1.67 1cw5A14 LYS 13 HB3 0.01 -0.05 0.03 -0.04 1.79 1.74 1cw5A14 LYS 13 HG2 0.01 -0.04 0.07 -0.04 1.46 1.46 1cw5A14 LYS 13 HG3 0.01 0.05 0.12 -0.04 1.46 1.59 1cw5A14 LYS 13 HD2 0.00 0.01 0.02 -0.04 1.69 1.69 1cw5A14 LYS 13 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 1cw5A14 LYS 13 HE2 0.00 -0.03 0.02 -0.04 2.99 2.95 1cw5A14 LYS 13 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1cw5A14 CYS 14 H 0.01 0.01 0.05 -0.55 8.50 8.01 1cw5A14 CYS 14 HA 0.00 0.22 0.71 -0.75 4.58 4.76 1cw5A14 CYS 14 HB2 -0.01 -0.12 0.19 -0.04 2.97 2.99 1cw5A14 CYS 14 HB3 -0.01 0.08 0.03 -0.04 2.97 3.02 1cw5A14 SER 15 H 0.01 0.02 0.12 -0.55 8.46 8.06 1cw5A14 SER 15 HA 0.03 0.24 0.84 -0.75 4.49 4.85 1cw5A14 SER 15 HB2 0.00 0.09 0.04 -0.04 3.95 4.03 1cw5A14 SER 15 HB3 0.01 0.03 0.09 -0.04 3.93 4.02 1cw5A14 VAL 16 H 0.07 -0.02 0.12 -0.55 8.24 7.85 1cw5A14 VAL 16 HA 0.06 0.20 0.45 -0.75 4.13 4.09 1cw5A14 VAL 16 HB 0.05 0.24 -0.20 -0.04 2.12 2.17 1cw5A14 VAL 16 HG13 0.11 -0.03 -0.10 -0.04 0.97 0.91 1cw5A14 VAL 16 HG23 0.07 0.02 0.13 -0.04 0.95 1.13 1cw5A14 ASN 17 H 0.07 0.10 0.13 -0.55 8.53 8.28 1cw5A14 ASN 17 HA 0.04 0.08 0.45 -0.75 4.76 4.57 1cw5A14 ASN 17 HB2 0.11 0.08 -0.40 -0.04 2.88 2.64 1cw5A14 ASN 17 HB3 0.10 0.06 0.19 -0.04 2.79 3.11 1cw5A14 ASN 17 HD21 0.05 -0.05 -0.06 -0.04 7.03 6.93 1cw5A14 ASN 17 HD22 0.02 0.07 0.00 -0.04 7.74 7.79 1cw5A14 TRP 18 H 0.34 0.75 0.40 -0.55 7.97 8.92 1cw5A14 TRP 18 HA 0.05 0.05 0.38 -0.75 4.62 4.35 1cw5A14 TRP 18 HB2 0.01 0.14 0.20 -0.04 3.23 3.54 1cw5A14 TRP 18 HB3 0.02 0.03 -0.05 -0.04 3.23 3.19 1cw5A14 TRP 18 HD1 0.02 -0.07 0.08 -0.04 7.22 7.21 1cw5A14 TRP 18 HE1 -0.02 0.03 0.03 -0.04 10.20 10.19 1cw5A14 TRP 18 HE3 0.00 0.02 0.08 -0.04 7.59 7.66 1cw5A14 TRP 18 HZ2 -0.01 0.02 0.01 -0.04 7.44 7.43 1cw5A14 TRP 18 HZ3 0.00 0.02 0.02 -0.04 7.13 7.14 1cw5A14 TRP 18 HH2 -0.00 0.03 0.01 -0.04 7.19 7.19 1cw5A14 GLY 19 H 0.20 -0.03 -0.87 -0.55 8.43 7.18 1cw5A14 GLY 19 HA2 0.21 0.14 0.34 -0.51 4.01 4.19 1cw5A14 GLY 19 HA3 0.13 0.01 0.23 -0.51 4.01 3.87 1cw5A14 GLN 20 H 0.07 0.10 -0.02 -0.55 8.47 8.08 1cw5A14 GLN 20 HA 0.04 0.08 0.41 -0.75 4.36 4.14 1cw5A14 GLN 20 HB2 0.01 0.07 0.09 -0.04 2.15 2.29 1cw5A14 GLN 20 HB3 0.00 0.05 0.07 -0.04 2.02 2.10 1cw5A14 GLN 20 HG2 0.03 -0.13 0.10 -0.04 2.40 2.36 1cw5A14 GLN 20 HG3 0.01 0.01 0.08 -0.04 2.39 2.46 1cw5A14 GLN 20 HE21 -0.01 -0.04 0.04 -0.04 6.97 6.92 1cw5A14 GLN 20 HE22 -0.02 0.06 0.01 -0.04 7.69 7.70 1cw5A14 ALA 21 H 0.03 0.23 -0.44 -0.55 8.40 7.68 1cw5A14 ALA 21 HA -0.04 0.08 0.40 -0.75 4.34 4.02 1cw5A14 ALA 21 HB3 -0.21 0.02 0.08 -0.04 1.41 1.26 1cw5A14 PHE 22 H 0.28 0.68 0.11 -0.55 8.34 8.86 1cw5A14 PHE 22 HA 0.16 0.02 0.39 -0.75 4.62 4.44 1cw5A14 PHE 22 HB2 0.34 0.04 0.17 -0.04 3.15 3.66 1cw5A14 PHE 22 HB3 0.24 0.06 0.09 -0.04 3.06 3.41 1cw5A14 PHE 22 HD2 0.15 0.01 0.02 -0.04 7.28 7.42 1cw5A14 PHE 22 HE2 -0.09 0.03 0.00 -0.04 7.38 7.28 1cw5A14 PHE 22 HZ -0.12 0.03 0.01 -0.04 7.32 7.20 1cw5A14 GLN 23 H 0.19 0.49 -0.23 -0.55 8.47 8.37 1cw5A14 GLN 23 HA -0.33 -0.01 0.56 -0.75 4.36 3.83 1cw5A14 GLN 23 HB2 0.10 0.15 0.13 -0.04 2.15 2.50 1cw5A14 GLN 23 HB3 -0.06 0.05 -0.01 -0.04 2.02 1.96 1cw5A14 GLN 23 HG2 -0.20 -0.01 0.03 -0.04 2.40 2.19 1cw5A14 GLN 23 HG3 0.08 -0.03 0.08 -0.04 2.39 2.49 1cw5A14 GLN 23 HE21 -0.03 0.00 -0.01 -0.04 6.97 6.89 1cw5A14 GLN 23 HE22 0.03 0.01 -0.01 -0.04 7.69 7.67 1cw5A14 GLU 24 H -0.04 0.47 -0.18 -0.55 8.60 8.31 1cw5A14 GLU 24 HA -0.12 0.04 0.50 -0.75 4.29 3.95 1cw5A14 GLU 24 HB2 -0.04 0.18 0.21 -0.04 2.09 2.40 1cw5A14 GLU 24 HB3 -0.04 0.04 0.09 -0.04 1.99 2.03 1cw5A14 GLU 24 HG2 -0.04 -0.00 0.00 -0.04 2.34 2.26 1cw5A14 GLU 24 HG3 -0.06 -0.03 0.09 -0.04 2.34 2.31 1cw5A14 ARG 25 H -0.05 0.40 -0.25 -0.55 8.46 8.01 1cw5A14 ARG 25 HA -0.02 0.11 0.57 -0.75 4.34 4.24 1cw5A14 ARG 25 HB2 0.06 0.19 0.09 -0.04 1.90 2.21 1cw5A14 ARG 25 HB3 0.10 -0.01 0.06 -0.04 1.80 1.92 1cw5A14 ARG 25 HG2 0.03 0.00 0.04 -0.04 1.67 1.71 1cw5A14 ARG 25 HG3 0.02 -0.01 -0.01 -0.04 1.67 1.63 1cw5A14 ARG 25 HD2 0.14 -0.03 -0.04 -0.04 3.22 3.25 1cw5A14 ARG 25 HD3 0.14 -0.00 -0.04 -0.04 3.22 3.27 1cw5A14 TYR 26 H -0.17 0.87 0.19 -0.55 8.29 8.62 1cw5A14 TYR 26 HA -0.14 0.07 0.56 -0.75 4.56 4.30 1cw5A14 TYR 26 HB2 -0.40 -0.02 0.11 -0.04 3.06 2.71 1cw5A14 TYR 26 HB3 -1.19 0.15 0.23 -0.04 2.98 2.13 1cw5A14 TYR 26 HD2 -0.58 0.05 -0.30 -0.04 7.15 6.28 1cw5A14 TYR 26 HE2 -0.08 -0.01 -0.02 -0.04 6.85 6.70 1cw5A14 THR 27 H -1.18 0.37 0.11 -0.55 8.28 7.04 1cw5A14 THR 27 HA -0.39 -0.02 0.43 -0.75 4.39 3.65 1cw5A14 THR 27 HB -0.39 0.13 0.08 -0.04 4.32 4.10 1cw5A14 THR 27 HG23 -0.21 -0.02 0.07 -0.04 1.22 1.01 1cw5A14 ALA 28 H -0.20 0.15 -0.89 -0.55 8.40 6.92 1cw5A14 ALA 28 HA -0.07 0.06 0.54 -0.75 4.34 4.11 1cw5A14 ALA 28 HB3 -0.06 0.04 0.11 -0.04 1.41 1.47 1cw5A14 GLY 29 H -0.04 0.30 -0.18 -0.55 8.43 7.97 1cw5A14 GLY 29 HA2 0.04 0.09 0.60 -0.51 4.01 4.23 1cw5A14 GLY 29 HA3 0.03 0.08 0.37 -0.51 4.01 3.98 1cw5A14 ILE 30 H 0.05 0.87 0.15 -0.55 8.25 8.77 1cw5A14 ILE 30 HA 0.18 0.07 0.45 -0.75 4.18 4.13 1cw5A14 ILE 30 HB 0.15 0.01 0.08 -0.04 1.89 2.08 1cw5A14 ILE 30 HG12 0.15 -0.00 -0.03 -0.04 1.49 1.56 1cw5A14 ILE 30 HG13 0.20 -0.01 -0.16 -0.04 1.21 1.21 1cw5A14 ILE 30 HG23 0.10 -0.00 0.01 -0.04 0.93 0.99 1cw5A14 ILE 30 HD13 0.12 -0.00 0.03 -0.04 0.88 0.99 1cw5A14 ASN 31 H 0.03 0.36 -0.23 -0.55 8.53 8.15 1cw5A14 ASN 31 HA 0.03 0.06 0.52 -0.75 4.76 4.61 1cw5A14 ASN 31 HB2 -0.03 0.21 0.22 -0.04 2.88 3.24 1cw5A14 ASN 31 HB3 -0.02 0.04 0.06 -0.04 2.79 2.83 1cw5A14 ASN 31 HD21 -0.03 0.01 0.05 -0.04 7.03 7.02 1cw5A14 ASN 31 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.69 1cw5A14 SER 32 H 0.03 0.31 -0.36 -0.55 8.46 7.89 1cw5A14 SER 32 HA -0.01 -0.00 0.41 -0.75 4.49 4.14 1cw5A14 SER 32 HB2 0.04 0.11 0.24 -0.04 3.95 4.30 1cw5A14 SER 32 HB3 0.02 -0.08 0.07 -0.04 3.93 3.90 1cw5A14 PHE 33 H 0.18 0.38 -0.48 -0.55 8.34 7.87 1cw5A14 PHE 33 HA 0.00 0.02 0.38 -0.75 4.62 4.27 1cw5A14 PHE 33 HB2 0.01 -0.04 0.11 -0.04 3.15 3.19 1cw5A14 PHE 33 HB3 0.01 0.16 0.24 -0.04 3.06 3.42 1cw5A14 PHE 33 HD2 0.01 0.12 0.07 -0.04 7.28 7.44 1cw5A14 PHE 33 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.31 1cw5A14 PHE 33 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 1cw5A14 VAL 34 H -0.21 0.36 -0.34 -0.55 8.24 7.49 1cw5A14 VAL 34 HA -0.78 0.04 0.47 -0.75 4.13 3.10 1cw5A14 VAL 34 HB -0.16 0.04 0.19 -0.04 2.12 2.14 1cw5A14 VAL 34 HG13 -0.20 -0.02 -0.04 -0.04 0.97 0.67 1cw5A14 VAL 34 HG23 -0.21 0.05 0.13 -0.04 0.95 0.88 1cw5A14 SER 35 H -0.12 0.49 0.06 -0.55 8.46 8.35 1cw5A14 SER 35 HA -0.08 0.00 0.39 -0.75 4.49 4.05 1cw5A14 SER 35 HB2 -0.04 0.06 0.11 -0.04 3.95 4.04 1cw5A14 SER 35 HB3 -0.04 0.01 0.04 -0.04 3.93 3.90 1cw5A14 GLY 36 H -0.07 0.59 -0.40 -0.55 8.43 8.00 1cw5A14 GLY 36 HA2 -0.02 0.01 0.43 -0.51 4.01 3.92 1cw5A14 GLY 36 HA3 -0.00 0.12 0.32 -0.51 4.01 3.93 1cw5A14 VAL 37 H -0.12 0.53 -0.13 -0.55 8.24 7.97 1cw5A14 VAL 37 HA -0.02 0.05 0.62 -0.75 4.13 4.04 1cw5A14 VAL 37 HB -0.03 -0.09 0.13 -0.04 2.12 2.10 1cw5A14 VAL 37 HG13 0.06 -0.03 0.09 -0.04 0.97 1.06 1cw5A14 VAL 37 HG23 -0.28 0.02 0.13 -0.04 0.95 0.78 1cw5A14 ALA 38 H -0.11 0.69 -0.09 -0.55 8.40 8.34 1cw5A14 ALA 38 HA -0.05 -0.19 0.57 -0.75 4.34 3.91 1cw5A14 ALA 38 HB3 -0.07 -0.01 0.08 -0.04 1.41 1.36 1cw5A14 SER 39 H -0.04 0.38 -0.34 -0.55 8.46 7.91 1cw5A14 SER 39 HA -0.02 0.07 0.50 -0.75 4.49 4.28 1cw5A14 SER 39 HB2 -0.02 0.08 0.15 -0.04 3.95 4.12 1cw5A14 SER 39 HB3 -0.01 -0.05 0.01 -0.04 3.93 3.84 1cw5A14 GLY 40 H -0.02 0.19 -0.15 -0.55 8.43 7.90 1cw5A14 GLY 40 HA2 -0.01 0.12 0.56 -0.51 4.01 4.17 1cw5A14 GLY 40 HA3 -0.00 -0.01 0.30 -0.51 4.01 3.79 1cw5A14 ALA 41 H -0.01 0.34 0.01 -0.55 8.40 8.19 1cw5A14 ALA 41 HA -0.00 0.06 0.47 -0.75 4.34 4.12 1cw5A14 ALA 41 HB3 -0.01 -0.06 0.13 -0.04 1.41 1.42 1cw5A14 GLY 42 H -0.02 0.03 -0.00 -0.55 8.43 7.88 1cw5A14 GLY 42 HA2 -0.02 0.18 0.24 -0.51 4.01 3.90 1cw5A14 GLY 42 HA3 -0.01 0.21 0.63 -0.51 4.01 4.33 1cw5A14 SER 43 H -0.03 0.00 0.10 -0.55 8.46 7.99 1cw5A14 SER 43 HA -0.01 0.13 0.39 -0.75 4.49 4.24 1cw5A14 SER 43 HB2 -0.03 -0.01 0.13 -0.04 3.95 4.00 1cw5A14 SER 43 HB3 -0.03 -0.10 0.09 -0.04 3.93 3.84 1cw5A14 ILE 44 H -0.03 -0.08 -0.02 -0.55 8.25 7.57 1cw5A14 ILE 44 HA -0.01 0.21 0.40 -0.75 4.18 4.02 1cw5A14 ILE 44 HB -0.01 0.13 -0.33 -0.04 1.89 1.63 1cw5A14 ILE 44 HG12 -0.01 -0.17 0.08 -0.04 1.49 1.34 1cw5A14 ILE 44 HG13 -0.01 0.05 0.18 -0.04 1.21 1.39 1cw5A14 ILE 44 HG23 -0.02 -0.11 0.01 -0.04 0.93 0.77 1cw5A14 ILE 44 HD13 -0.01 0.01 0.05 -0.04 0.88 0.89 1cw5A14 GLY 45 H -0.03 0.02 0.10 -0.55 8.43 7.98 1cw5A14 GLY 45 HA2 -0.04 -0.01 0.26 -0.51 4.01 3.72 1cw5A14 GLY 45 HA3 -0.03 0.12 0.31 -0.51 4.01 3.90 1cw5A14 ARG 46 H -0.02 -0.06 -0.76 -0.55 8.46 7.07 1cw5A14 ARG 46 HA -0.01 0.21 0.96 -0.75 4.34 4.74 1cw5A14 ARG 46 HB2 -0.01 -0.12 0.10 -0.04 1.90 1.83 1cw5A14 ARG 46 HB3 -0.01 -0.02 0.01 -0.04 1.80 1.73 1cw5A14 ARG 46 HG2 -0.01 0.40 -0.07 -0.04 1.67 1.95 1cw5A14 ARG 46 HG3 -0.01 -0.05 -0.01 -0.04 1.67 1.55 1cw5A14 ARG 46 HD2 -0.01 -0.08 -0.02 -0.04 3.22 3.08 1cw5A14 ARG 46 HD3 -0.01 0.23 -0.19 -0.04 3.22 3.21 1cw5A14 ARG 47 H -0.01 0.10 0.08 -0.55 8.46 8.07 1cw5A14 ARG 47 HA -0.01 0.21 0.85 -0.75 4.34 4.65 1cw5A14 ARG 47 HB2 -0.00 0.07 0.02 -0.04 1.90 1.95 1cw5A14 ARG 47 HB3 -0.01 -0.02 -0.01 -0.04 1.80 1.72 1cw5A14 ARG 47 HG2 -0.01 -0.09 0.08 -0.04 1.67 1.61 1cw5A14 ARG 47 HG3 -0.01 0.10 -0.06 -0.04 1.67 1.66 1cw5A14 ARG 47 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.14 1cw5A14 ARG 47 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.16 1cw5A14 PRO 48 HA -0.01 0.10 0.22 -0.51 4.44 4.25 1cw5A14 PRO 48 HB2 0.00 0.03 0.05 -0.04 2.28 2.33 1cw5A14 PRO 48 HB3 -0.00 0.03 0.03 -0.04 2.02 2.04 1cw5A14 PRO 48 HG2 0.00 0.04 0.05 -0.04 2.03 2.07 1cw5A14 PRO 48 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 1cw5A14 PRO 48 HD2 -0.00 0.09 0.16 -0.04 3.68 3.89 1cw5A14 PRO 48 HD3 -0.01 0.19 0.14 -0.04 3.65 3.93