============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 18 1.040 -9.231 -2.379 4.450 -99.200 -91.000 TRP6 18 1.020 -8.570 -3.135 2.266 -99.200 -91.000 PHE 26 1.000 2.298 2.645 -9.390 -99.200 -91.000 TYR 29 0.840 -1.401 1.578 -4.402 -99.200 -91.000 TYR 30 0.840 -9.322 2.170 -2.537 -99.200 -91.000 HIS 33 0.900 -1.603 -0.623 7.420 -99.200 -91.000 TYR 40 0.840 -4.468 -2.392 -9.608 -99.200 -91.000 HIS 42 0.900 -14.532 1.533 -0.261 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dwvA20 GLY 1 HA2 0.00 -0.08 0.23 -0.51 4.01 3.65 2dwvA20 GLY 1 HA3 0.00 -0.04 0.20 -0.51 4.01 3.67 2dwvA20 SER 2 H 0.00 0.04 0.10 -0.55 8.46 8.05 2dwvA20 SER 2 HA 0.01 0.09 0.57 -0.75 4.49 4.40 2dwvA20 SER 2 HB2 0.01 -0.02 0.08 -0.04 3.95 3.97 2dwvA20 SER 2 HB3 0.01 0.02 0.15 -0.04 3.93 4.07 2dwvA20 SER 3 H 0.01 0.20 0.19 -0.55 8.46 8.31 2dwvA20 SER 3 HA 0.01 0.15 0.50 -0.75 4.49 4.40 2dwvA20 SER 3 HB2 0.01 0.13 -0.31 -0.04 3.95 3.73 2dwvA20 SER 3 HB3 0.01 -0.02 0.01 -0.04 3.93 3.89 2dwvA20 GLY 4 H 0.01 0.11 -0.01 -0.55 8.43 7.99 2dwvA20 GLY 4 HA2 0.01 0.02 0.25 -0.51 4.01 3.78 2dwvA20 GLY 4 HA3 0.01 0.14 0.63 -0.51 4.01 4.28 2dwvA20 SER 5 H 0.01 0.16 0.05 -0.55 8.46 8.13 2dwvA20 SER 5 HA 0.00 0.14 0.84 -0.75 4.49 4.71 2dwvA20 SER 5 HB2 0.00 -0.02 0.21 -0.04 3.95 4.10 2dwvA20 SER 5 HB3 0.00 0.08 0.13 -0.04 3.93 4.11 2dwvA20 SER 6 H 0.00 0.21 0.03 -0.55 8.46 8.16 2dwvA20 SER 6 HA 0.00 0.05 0.50 -0.75 4.49 4.29 2dwvA20 SER 6 HB2 -0.01 0.06 0.09 -0.04 3.95 4.05 2dwvA20 SER 6 HB3 0.00 -0.00 0.04 -0.04 3.93 3.92 2dwvA20 GLY 7 H -0.01 0.14 0.12 -0.55 8.43 8.13 2dwvA20 GLY 7 HA2 -0.01 0.19 0.78 -0.51 4.01 4.46 2dwvA20 GLY 7 HA3 -0.01 0.02 0.21 -0.51 4.01 3.72 2dwvA20 PRO 8 HA -0.02 0.10 0.50 -0.51 4.44 4.51 2dwvA20 PRO 8 HB2 -0.02 0.03 0.05 -0.04 2.28 2.30 2dwvA20 PRO 8 HB3 -0.01 0.03 0.10 -0.04 2.02 2.09 2dwvA20 PRO 8 HG2 -0.01 -0.01 0.18 -0.04 2.03 2.15 2dwvA20 PRO 8 HG3 -0.01 0.05 0.10 -0.04 2.03 2.13 2dwvA20 PRO 8 HD2 -0.01 0.16 0.22 -0.04 3.68 4.01 2dwvA20 PRO 8 HD3 -0.01 0.15 0.20 -0.04 3.65 3.95 2dwvA20 LEU 9 H -0.02 0.23 0.14 -0.55 8.37 8.17 2dwvA20 LEU 9 HA -0.04 0.13 0.68 -0.75 4.35 4.37 2dwvA20 LEU 9 HB2 -0.03 -0.04 -0.03 -0.04 1.64 1.51 2dwvA20 LEU 9 HB3 -0.05 0.09 0.07 -0.04 1.64 1.71 2dwvA20 LEU 9 HG -0.03 -0.07 -0.46 -0.04 1.64 1.04 2dwvA20 LEU 9 HD13 -0.04 -0.00 -0.04 -0.04 0.93 0.81 2dwvA20 LEU 9 HD23 -0.06 0.04 0.05 -0.04 0.89 0.89 2dwvA20 GLU 10 H -0.04 0.21 0.14 -0.55 8.60 8.36 2dwvA20 GLU 10 HA -0.02 0.17 0.73 -0.75 4.29 4.42 2dwvA20 GLU 10 HB2 -0.00 0.05 -0.05 -0.04 2.09 2.05 2dwvA20 GLU 10 HB3 -0.00 -0.09 0.04 -0.04 1.99 1.90 2dwvA20 GLU 10 HG2 -0.01 0.08 -0.15 -0.04 2.34 2.22 2dwvA20 GLU 10 HG3 -0.01 -0.05 -0.47 -0.04 2.34 1.76 2dwvA20 ARG 11 H -0.01 0.14 0.01 -0.55 8.46 8.04 2dwvA20 ARG 11 HA -0.03 0.22 0.74 -0.75 4.34 4.51 2dwvA20 ARG 11 HB2 -0.01 -0.02 0.08 -0.04 1.90 1.91 2dwvA20 ARG 11 HB3 -0.01 0.02 0.17 -0.04 1.80 1.93 2dwvA20 ARG 11 HG2 -0.03 0.12 -0.15 -0.04 1.67 1.58 2dwvA20 ARG 11 HG3 -0.02 -0.07 -0.36 -0.04 1.67 1.18 2dwvA20 ARG 11 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 2dwvA20 ARG 11 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 2dwvA20 GLU 12 H -0.00 0.15 -0.12 -0.55 8.60 8.09 2dwvA20 GLU 12 HA 0.02 0.20 0.69 -0.75 4.29 4.45 2dwvA20 GLU 12 HB2 0.03 0.02 -0.07 -0.04 2.09 2.03 2dwvA20 GLU 12 HB3 0.03 -0.02 0.12 -0.04 1.99 2.07 2dwvA20 GLU 12 HG2 0.01 0.19 -0.23 -0.04 2.34 2.27 2dwvA20 GLU 12 HG3 0.01 -0.22 -0.25 -0.04 2.34 1.84 2dwvA20 GLY 13 H 0.05 0.11 0.09 -0.55 8.43 8.12 2dwvA20 GLY 13 HA2 0.08 0.10 0.49 -0.51 4.01 4.17 2dwvA20 GLY 13 HA3 0.08 -0.00 0.36 -0.51 4.01 3.94 2dwvA20 LEU 14 H 0.08 0.19 0.12 -0.55 8.37 8.22 2dwvA20 LEU 14 HA 0.02 0.16 0.55 -0.75 4.35 4.33 2dwvA20 LEU 14 HB2 0.14 -0.03 -0.06 -0.04 1.64 1.65 2dwvA20 LEU 14 HB3 0.15 0.07 -0.06 -0.04 1.64 1.76 2dwvA20 LEU 14 HG 0.17 0.03 -0.46 -0.04 1.64 1.34 2dwvA20 LEU 14 HD13 0.32 -0.02 -0.34 -0.04 0.93 0.85 2dwvA20 LEU 14 HD23 -0.34 -0.00 -0.01 -0.04 0.89 0.50 2dwvA20 PRO 15 HA 0.05 0.09 0.35 -0.51 4.44 4.42 2dwvA20 PRO 15 HB2 0.12 0.08 -0.09 -0.04 2.28 2.35 2dwvA20 PRO 15 HB3 0.01 0.03 0.04 -0.04 2.02 2.05 2dwvA20 PRO 15 HG2 0.08 -0.04 -0.03 -0.04 2.03 2.00 2dwvA20 PRO 15 HG3 -0.27 0.15 0.02 -0.04 2.03 1.88 2dwvA20 PRO 15 HD2 -0.20 0.07 0.16 -0.04 3.68 3.67 2dwvA20 PRO 15 HD3 -0.18 0.16 0.07 -0.04 3.65 3.66 2dwvA20 PRO 16 HA 0.07 0.07 0.53 -0.51 4.44 4.61 2dwvA20 PRO 16 HB2 0.04 0.04 0.13 -0.04 2.28 2.45 2dwvA20 PRO 16 HB3 0.04 0.02 0.15 -0.04 2.02 2.19 2dwvA20 PRO 16 HG2 0.05 0.04 0.17 -0.04 2.03 2.26 2dwvA20 PRO 16 HG3 0.04 0.04 0.11 -0.04 2.03 2.18 2dwvA20 PRO 16 HD2 0.07 0.09 0.17 -0.04 3.68 3.97 2dwvA20 PRO 16 HD3 0.05 0.13 0.20 -0.04 3.65 3.99 2dwvA20 GLY 17 H 0.12 0.26 0.38 -0.55 8.43 8.64 2dwvA20 GLY 17 HA2 0.00 -0.00 0.31 -0.51 4.01 3.81 2dwvA20 GLY 17 HA3 0.09 0.13 0.67 -0.51 4.01 4.39 2dwvA20 TRP 18 H 0.30 0.44 0.26 -0.55 7.97 8.43 2dwvA20 TRP 18 HA 0.10 0.24 1.08 -0.75 4.62 5.29 2dwvA20 TRP 18 HB2 -0.00 0.05 0.09 -0.04 3.23 3.33 2dwvA20 TRP 18 HB3 0.02 0.02 0.04 -0.04 3.23 3.26 2dwvA20 TRP 18 HD1 0.00 -0.04 -0.27 -0.04 7.22 6.88 2dwvA20 TRP 18 HE1 -0.01 0.01 -0.05 -0.04 10.20 10.11 2dwvA20 TRP 18 HE3 0.07 0.03 -0.03 -0.04 7.59 7.63 2dwvA20 TRP 18 HZ2 -0.01 0.00 -0.05 -0.04 7.44 7.34 2dwvA20 TRP 18 HZ3 0.10 -0.01 -0.30 -0.04 7.13 6.88 2dwvA20 TRP 18 HH2 0.00 0.00 -0.15 -0.04 7.19 7.00 2dwvA20 GLU 19 H 0.29 0.50 0.38 -0.55 8.60 9.22 2dwvA20 GLU 19 HA 0.17 0.15 0.85 -0.75 4.29 4.71 2dwvA20 GLU 19 HB2 0.16 0.03 -0.19 -0.04 2.09 2.05 2dwvA20 GLU 19 HB3 0.11 -0.02 0.01 -0.04 1.99 2.05 2dwvA20 GLU 19 HG2 0.07 -0.01 -0.07 -0.04 2.34 2.30 2dwvA20 GLU 19 HG3 0.03 0.05 -0.21 -0.04 2.34 2.16 2dwvA20 ARG 20 H 0.07 0.21 0.18 -0.55 8.46 8.38 2dwvA20 ARG 20 HA -0.21 0.23 0.99 -0.75 4.34 4.59 2dwvA20 ARG 20 HB2 0.17 0.01 -0.03 -0.04 1.90 2.01 2dwvA20 ARG 20 HB3 0.02 -0.04 0.11 -0.04 1.80 1.85 2dwvA20 ARG 20 HG2 -0.19 -0.04 -0.38 -0.04 1.67 1.02 2dwvA20 ARG 20 HG3 -0.59 0.09 -0.07 -0.04 1.67 1.06 2dwvA20 ARG 20 HD2 -0.04 0.01 -0.09 -0.04 3.22 3.06 2dwvA20 ARG 20 HD3 0.18 0.01 -0.07 -0.04 3.22 3.30 2dwvA20 VAL 21 H -0.48 0.78 0.30 -0.55 8.24 8.29 2dwvA20 VAL 21 HA -0.22 0.12 0.92 -0.75 4.13 4.21 2dwvA20 VAL 21 HB -1.59 -0.05 0.04 -0.04 2.12 0.49 2dwvA20 VAL 21 HG13 -0.19 0.01 -0.10 -0.04 0.97 0.65 2dwvA20 VAL 21 HG23 -0.22 0.00 -0.20 -0.04 0.95 0.50 2dwvA20 GLU 22 H -0.13 0.15 0.17 -0.55 8.60 8.25 2dwvA20 GLU 22 HA -0.11 0.21 0.95 -0.75 4.29 4.59 2dwvA20 GLU 22 HB2 -0.04 0.09 0.18 -0.04 2.09 2.28 2dwvA20 GLU 22 HB3 -0.06 -0.01 0.10 -0.04 1.99 1.98 2dwvA20 GLU 22 HG2 -0.04 -0.02 0.09 -0.04 2.34 2.33 2dwvA20 GLU 22 HG3 -0.03 -0.03 -0.09 -0.04 2.34 2.15 2dwvA20 SER 23 H -0.00 0.84 0.27 -0.55 8.46 9.02 2dwvA20 SER 23 HA 0.04 0.16 0.56 -0.75 4.49 4.49 2dwvA20 SER 23 HB2 0.23 -0.23 -0.23 -0.04 3.95 3.67 2dwvA20 SER 23 HB3 0.23 -0.09 0.09 -0.04 3.93 4.11 2dwvA20 SER 24 H -0.10 0.10 0.19 -0.55 8.46 8.10 2dwvA20 SER 24 HA -0.06 0.26 0.88 -0.75 4.49 4.81 2dwvA20 SER 24 HB2 -0.10 -0.01 0.07 -0.04 3.95 3.87 2dwvA20 SER 24 HB3 -0.07 0.06 0.10 -0.04 3.93 3.98 2dwvA20 GLU 25 H -0.44 -0.05 0.16 -0.55 8.60 7.72 2dwvA20 GLU 25 HA -0.22 0.29 0.86 -0.75 4.29 4.46 2dwvA20 GLU 25 HB2 -0.47 -0.04 0.02 -0.04 2.09 1.56 2dwvA20 GLU 25 HB3 -1.27 0.03 -0.02 -0.04 1.99 0.69 2dwvA20 GLU 25 HG2 -0.21 0.01 0.02 -0.04 2.34 2.11 2dwvA20 GLU 25 HG3 -0.19 0.03 0.11 -0.04 2.34 2.25 2dwvA20 PHE 26 H -0.26 -0.19 -0.06 -0.55 8.34 7.27 2dwvA20 PHE 26 HA -0.03 0.25 0.72 -0.75 4.62 4.82 2dwvA20 PHE 26 HB2 0.17 0.00 -0.27 -0.04 3.15 3.01 2dwvA20 PHE 26 HB3 0.05 0.08 -0.04 -0.04 3.06 3.11 2dwvA20 PHE 26 HD2 0.12 0.09 -0.16 -0.04 7.28 7.28 2dwvA20 PHE 26 HE2 0.05 0.04 -0.07 -0.04 7.38 7.36 2dwvA20 PHE 26 HZ 0.02 0.03 -0.05 -0.04 7.32 7.28 2dwvA20 GLY 27 H 0.01 -0.14 -0.35 -0.55 8.43 7.41 2dwvA20 GLY 27 HA2 -0.00 0.14 0.30 -0.51 4.01 3.94 2dwvA20 GLY 27 HA3 -0.00 0.12 0.30 -0.51 4.01 3.93 2dwvA20 THR 28 H 0.02 0.56 0.28 -0.55 8.28 8.59 2dwvA20 THR 28 HA -0.09 0.17 0.63 -0.75 4.39 4.34 2dwvA20 THR 28 HB -0.05 -0.02 0.00 -0.04 4.32 4.21 2dwvA20 THR 28 HG23 -0.25 -0.01 -0.08 -0.04 1.22 0.84 2dwvA20 TYR 29 H -0.41 0.67 0.32 -0.55 8.29 8.33 2dwvA20 TYR 29 HA -0.00 0.16 0.70 -0.75 4.56 4.66 2dwvA20 TYR 29 HB2 0.22 0.07 0.14 -0.04 3.06 3.44 2dwvA20 TYR 29 HB3 0.09 0.05 -0.12 -0.04 2.98 2.96 2dwvA20 TYR 29 HD2 0.04 0.03 -0.28 -0.04 7.15 6.91 2dwvA20 TYR 29 HE2 0.02 -0.03 -0.18 -0.04 6.85 6.61 2dwvA20 TYR 30 H 0.47 0.64 0.41 -0.55 8.29 9.26 2dwvA20 TYR 30 HA 0.16 0.22 1.13 -0.75 4.56 5.31 2dwvA20 TYR 30 HB2 0.37 0.02 0.04 -0.04 3.06 3.45 2dwvA20 TYR 30 HB3 0.49 0.03 0.08 -0.04 2.98 3.55 2dwvA20 TYR 30 HD2 0.15 0.05 -0.22 -0.04 7.15 7.09 2dwvA20 TYR 30 HE2 0.11 0.02 -0.20 -0.04 6.85 6.74 2dwvA20 VAL 31 H 0.29 0.62 0.39 -0.55 8.24 8.98 2dwvA20 VAL 31 HA -0.05 0.26 1.11 -0.75 4.13 4.69 2dwvA20 VAL 31 HB -0.08 -0.06 0.02 -0.04 2.12 1.95 2dwvA20 VAL 31 HG13 -0.27 0.02 -0.16 -0.04 0.97 0.52 2dwvA20 VAL 31 HG23 0.15 -0.01 -0.23 -0.04 0.95 0.81 2dwvA20 ASP 32 H -0.54 0.72 0.30 -0.55 8.40 8.33 2dwvA20 ASP 32 HA -1.84 0.16 0.82 -0.75 4.63 3.02 2dwvA20 ASP 32 HB2 -1.31 0.10 0.02 -0.04 2.71 1.48 2dwvA20 ASP 32 HB3 -0.48 -0.10 0.23 -0.04 2.70 2.32 2dwvA20 HIS 33 H -0.42 0.57 0.32 -0.55 8.41 8.33 2dwvA20 HIS 33 HA -0.18 0.09 0.58 -0.75 4.63 4.37 2dwvA20 HIS 33 HB2 -0.17 0.27 0.22 -0.04 3.26 3.54 2dwvA20 HIS 33 HB3 -0.11 0.01 0.04 -0.04 3.20 3.10 2dwvA20 HIS 33 HD2 -0.11 0.06 -0.17 -0.04 6.97 6.70 2dwvA20 HIS 33 HE1 -0.04 -0.00 -0.04 -0.04 7.75 7.63 2dwvA20 THR 34 H -0.19 0.04 -0.10 -0.55 8.28 7.48 2dwvA20 THR 34 HA -0.02 0.17 0.57 -0.75 4.39 4.35 2dwvA20 THR 34 HB -0.03 -0.06 0.08 -0.04 4.32 4.27 2dwvA20 THR 34 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 2dwvA20 ASN 35 H -0.16 -0.06 -0.19 -0.55 8.53 7.58 2dwvA20 ASN 35 HA -0.05 0.24 0.71 -0.75 4.76 4.91 2dwvA20 ASN 35 HB2 -0.08 -0.07 -0.01 -0.04 2.88 2.69 2dwvA20 ASN 35 HB3 -0.04 0.05 0.05 -0.04 2.79 2.81 2dwvA20 ASN 35 HD21 -0.02 -0.09 -0.05 -0.04 7.03 6.83 2dwvA20 ASN 35 HD22 0.04 0.06 -0.09 -0.04 7.74 7.70 2dwvA20 LYS 36 H -0.18 0.11 -0.11 -0.55 8.42 7.69 2dwvA20 LYS 36 HA -0.22 0.08 0.39 -0.75 4.32 3.82 2dwvA20 LYS 36 HB2 -0.08 0.12 -0.05 -0.04 1.87 1.82 2dwvA20 LYS 36 HB3 -0.10 -0.05 0.17 -0.04 1.79 1.77 2dwvA20 LYS 36 HG2 -0.09 0.08 -0.14 -0.04 1.46 1.26 2dwvA20 LYS 36 HG3 -0.05 -0.01 -0.09 -0.04 1.46 1.27 2dwvA20 LYS 36 HD2 -0.19 -0.02 0.04 -0.04 1.69 1.47 2dwvA20 LYS 36 HD3 -0.03 0.04 0.03 -0.04 1.68 1.67 2dwvA20 LYS 36 HE2 -0.07 -0.01 0.01 -0.04 2.99 2.88 2dwvA20 LYS 36 HE3 -0.05 -0.04 -0.01 -0.04 2.99 2.86 2dwvA20 ARG 37 H -0.23 0.17 0.13 -0.55 8.46 7.99 2dwvA20 ARG 37 HA -0.10 0.20 0.81 -0.75 4.34 4.50 2dwvA20 ARG 37 HB2 -0.08 -0.10 -0.03 -0.04 1.90 1.65 2dwvA20 ARG 37 HB3 -0.04 0.03 0.10 -0.04 1.80 1.85 2dwvA20 ARG 37 HG2 -0.06 0.14 -0.14 -0.04 1.67 1.56 2dwvA20 ARG 37 HG3 -0.07 0.02 -0.38 -0.04 1.67 1.21 2dwvA20 ARG 37 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.14 2dwvA20 ARG 37 HD3 -0.03 0.04 -0.03 -0.04 3.22 3.16 2dwvA20 ALA 38 H -0.06 0.25 0.23 -0.55 8.40 8.28 2dwvA20 ALA 38 HA 0.08 0.28 1.07 -0.75 4.34 5.01 2dwvA20 ALA 38 HB3 -0.08 0.00 0.01 -0.04 1.41 1.30 2dwvA20 GLN 39 H 0.30 0.68 0.41 -0.55 8.47 9.33 2dwvA20 GLN 39 HA 0.02 0.11 0.73 -0.75 4.36 4.47 2dwvA20 GLN 39 HB2 0.15 -0.06 0.12 -0.04 2.15 2.32 2dwvA20 GLN 39 HB3 0.16 0.09 -0.16 -0.04 2.02 2.07 2dwvA20 GLN 39 HG2 0.54 -0.04 -0.14 -0.04 2.40 2.72 2dwvA20 GLN 39 HG3 0.34 0.08 -0.09 -0.04 2.39 2.68 2dwvA20 GLN 39 HE21 -0.09 0.53 -0.21 -0.04 6.97 7.15 2dwvA20 GLN 39 HE22 -0.09 -0.00 -0.19 -0.04 7.69 7.37 2dwvA20 TYR 40 H 0.18 0.17 0.16 -0.55 8.29 8.25 2dwvA20 TYR 40 HA 0.21 0.18 0.71 -0.75 4.56 4.91 2dwvA20 TYR 40 HB2 0.08 -0.02 0.15 -0.04 3.06 3.23 2dwvA20 TYR 40 HB3 0.10 0.05 0.24 -0.04 2.98 3.33 2dwvA20 TYR 40 HD2 0.08 0.00 -0.14 -0.04 7.15 7.05 2dwvA20 TYR 40 HE2 -0.07 -0.02 -0.03 -0.04 6.85 6.69 2dwvA20 ARG 41 H 0.29 0.18 -0.30 -0.55 8.46 8.08 2dwvA20 ARG 41 HA 0.17 0.12 0.64 -0.75 4.34 4.52 2dwvA20 ARG 41 HB2 0.03 0.05 0.08 -0.04 1.90 2.02 2dwvA20 ARG 41 HB3 0.10 0.06 -0.06 -0.04 1.80 1.86 2dwvA20 ARG 41 HG2 0.01 0.10 -0.16 -0.04 1.67 1.57 2dwvA20 ARG 41 HG3 0.03 0.03 -0.05 -0.04 1.67 1.63 2dwvA20 ARG 41 HD2 0.13 -0.06 -0.21 -0.04 3.22 3.04 2dwvA20 ARG 41 HD3 0.11 -0.08 -0.03 -0.04 3.22 3.19 2dwvA20 HIS 42 H -0.06 0.10 0.11 -0.55 8.41 8.02 2dwvA20 HIS 42 HA -1.31 0.08 0.32 -0.75 4.63 2.97 2dwvA20 HIS 42 HB2 -0.39 0.01 0.10 -0.04 3.26 2.94 2dwvA20 HIS 42 HB3 -0.26 -0.03 0.11 -0.04 3.20 2.98 2dwvA20 HIS 42 HD2 -0.22 -0.03 0.01 -0.04 6.97 6.68 2dwvA20 HIS 42 HE1 -0.19 -0.06 -0.14 -0.04 7.75 7.32 2dwvA20 PRO 43 HA -0.69 0.14 0.30 -0.51 4.44 3.68 2dwvA20 PRO 43 HB2 -1.74 0.01 0.15 -0.04 2.28 0.66 2dwvA20 PRO 43 HB3 -3.13 -0.01 0.06 -0.04 2.02 -1.10 2dwvA20 PRO 43 HG2 -1.16 0.03 0.02 -0.04 2.03 0.88 2dwvA20 PRO 43 HG3 -1.41 -0.01 0.05 -0.04 2.03 0.61 2dwvA20 PRO 43 HD2 -1.85 0.09 0.14 -0.04 3.68 2.03 2dwvA20 PRO 43 HD3 -1.06 0.13 0.15 -0.04 3.65 2.83 2dwvA20 SER 44 H -0.14 0.51 -0.28 -0.55 8.46 8.01 2dwvA20 SER 44 HA -0.09 0.04 0.72 -0.75 4.49 4.41 2dwvA20 SER 44 HB2 0.09 -0.06 0.01 -0.04 3.95 3.96 2dwvA20 SER 44 HB3 -0.04 0.02 0.04 -0.04 3.93 3.91 2dwvA20 GLY 45 H -0.07 0.06 0.12 -0.55 8.43 7.98 2dwvA20 GLY 45 HA2 -0.04 0.02 0.35 -0.51 4.01 3.83 2dwvA20 GLY 45 HA3 -0.04 0.09 0.42 -0.51 4.01 3.96 2dwvA20 PRO 46 HA 0.01 0.05 0.48 -0.51 4.44 4.47 2dwvA20 PRO 46 HB2 0.01 0.12 -0.05 -0.04 2.28 2.33 2dwvA20 PRO 46 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 2dwvA20 PRO 46 HG2 -0.00 0.03 -0.02 -0.04 2.03 2.00 2dwvA20 PRO 46 HG3 -0.00 0.02 0.04 -0.04 2.03 2.05 2dwvA20 PRO 46 HD2 -0.02 0.09 0.20 -0.04 3.68 3.91 2dwvA20 PRO 46 HD3 -0.01 0.10 0.16 -0.04 3.65 3.85 2dwvA20 SER 47 H 0.04 0.08 0.10 -0.55 8.46 8.13 2dwvA20 SER 47 HA 0.02 0.06 0.46 -0.75 4.49 4.26 2dwvA20 SER 47 HB2 0.04 -0.03 -0.07 -0.04 3.95 3.85 2dwvA20 SER 47 HB3 0.07 0.01 0.02 -0.04 3.93 4.00 2dwvA20 SER 48 H 0.01 0.01 0.16 -0.55 8.46 8.09 2dwvA20 SER 48 HA 0.01 0.18 0.75 -0.75 4.49 4.68 2dwvA20 SER 48 HB2 0.00 0.04 0.12 -0.04 3.95 4.07 2dwvA20 SER 48 HB3 0.01 -0.03 0.02 -0.04 3.93 3.88 2dwvA20 GLY 49 H 0.01 -0.02 0.04 -0.55 8.43 7.92 2dwvA20 GLY 49 HA2 0.01 0.22 0.49 -0.51 4.01 4.21 2dwvA20 GLY 49 HA3 0.01 0.04 0.16 -0.51 4.01 3.71