============================================================================= 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 5 1.040 5.887 -5.171 4.472 -99.200 -91.000 TRP6 5 1.020 6.774 -3.283 3.394 -99.200 -91.000 PHE 6 1.000 0.001 -6.070 -2.963 -99.200 -91.000 TYR 13 0.840 -3.876 -1.463 -6.334 -99.200 -91.000 TRP 20 1.040 4.980 1.840 -1.534 -99.200 -91.000 TRP6 20 1.020 5.256 1.401 0.756 -99.200 -91.000 TYR 31 0.840 -3.154 7.748 5.872 -99.200 -91.000 PHE 38 1.000 0.842 -1.035 1.187 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nsvA4 ASN 1 HA -0.46 0.04 0.19 -0.75 4.76 3.78 2nsvA4 ASN 1 HB2 -0.27 0.05 0.06 -0.04 2.88 2.67 2nsvA4 ASN 1 HB3 -0.35 -0.26 -0.03 -0.04 2.79 2.10 2nsvA4 ASN 1 HD21 -0.18 0.02 0.04 -0.04 7.03 6.87 2nsvA4 ASN 1 HD22 -0.15 0.03 0.02 -0.04 7.74 7.61 2nsvA4 PRO 2 HA -1.79 0.06 0.46 -0.51 4.44 2.67 2nsvA4 PRO 2 HB2 0.16 0.06 -0.03 -0.04 2.28 2.43 2nsvA4 PRO 2 HB3 0.46 0.04 0.05 -0.04 2.02 2.53 2nsvA4 PRO 2 HG2 -0.18 -0.13 -0.30 -0.04 2.03 1.38 2nsvA4 PRO 2 HG3 -0.15 0.11 -0.05 -0.04 2.03 1.89 2nsvA4 PRO 2 HD2 -0.35 0.06 0.09 -0.04 3.68 3.44 2nsvA4 PRO 2 HD3 -0.50 0.20 0.11 -0.04 3.65 3.42 2nsvA4 GLU 3 H -0.48 0.07 -0.65 -0.55 8.60 7.00 2nsvA4 GLU 3 HA -0.08 0.10 0.36 -0.75 4.29 3.92 2nsvA4 GLU 3 HB2 -0.10 0.04 0.07 -0.04 2.09 2.06 2nsvA4 GLU 3 HB3 -0.17 -0.07 0.05 -0.04 1.99 1.76 2nsvA4 GLU 3 HG2 -0.31 0.01 -0.08 -0.04 2.34 1.92 2nsvA4 GLU 3 HG3 -0.19 0.08 -0.31 -0.04 2.34 1.88 2nsvA4 ASP 4 H -0.73 0.23 -0.38 -0.55 8.40 6.98 2nsvA4 ASP 4 HA -0.05 0.16 0.66 -0.75 4.63 4.65 2nsvA4 ASP 4 HB2 -0.20 0.03 0.06 -0.04 2.71 2.56 2nsvA4 ASP 4 HB3 -0.08 -0.04 -0.03 -0.04 2.70 2.51 2nsvA4 TRP 5 H -0.33 0.32 -0.48 -0.55 7.97 6.93 2nsvA4 TRP 5 HA 0.14 0.14 0.83 -0.75 4.62 4.97 2nsvA4 TRP 5 HB2 0.34 0.03 0.26 -0.04 3.23 3.82 2nsvA4 TRP 5 HB3 0.16 -0.36 0.25 -0.04 3.23 3.24 2nsvA4 TRP 5 HD1 0.06 0.23 -0.49 -0.04 7.22 6.98 2nsvA4 TRP 5 HE1 0.01 0.07 -0.05 -0.04 10.20 10.19 2nsvA4 TRP 5 HE3 0.23 -0.00 0.04 -0.04 7.59 7.81 2nsvA4 TRP 5 HZ2 -0.06 0.05 -0.08 -0.04 7.44 7.31 2nsvA4 TRP 5 HZ3 -0.43 0.04 -0.14 -0.04 7.13 6.56 2nsvA4 TRP 5 HH2 -0.27 0.06 -0.16 -0.04 7.19 6.77 2nsvA4 PHE 6 H 0.83 -0.23 0.19 -0.55 8.34 8.57 2nsvA4 PHE 6 HA 0.20 0.24 0.41 -0.75 4.62 4.72 2nsvA4 PHE 6 HB2 0.42 -0.06 0.04 -0.04 3.15 3.51 2nsvA4 PHE 6 HB3 0.19 0.38 -0.23 -0.04 3.06 3.36 2nsvA4 PHE 6 HD2 -0.17 0.21 -0.02 -0.04 7.28 7.27 2nsvA4 PHE 6 HE2 -0.08 0.01 -0.25 -0.04 7.38 7.02 2nsvA4 PHE 6 HZ 0.07 0.11 -0.50 -0.04 7.32 6.96 2nsvA4 THR 7 H -0.25 0.15 -0.38 -0.55 8.28 7.26 2nsvA4 THR 7 HA -0.29 0.31 0.84 -0.75 4.39 4.49 2nsvA4 THR 7 HB -0.11 -0.01 -0.07 -0.04 4.32 4.09 2nsvA4 THR 7 HG23 0.01 0.02 -0.40 -0.04 1.22 0.81 2nsvA4 PRO 8 HA -0.35 0.11 0.45 -0.51 4.44 4.14 2nsvA4 PRO 8 HB2 -0.02 0.02 0.10 -0.04 2.28 2.34 2nsvA4 PRO 8 HB3 0.02 0.09 0.01 -0.04 2.02 2.10 2nsvA4 PRO 8 HG2 -0.07 0.01 0.01 -0.04 2.03 1.93 2nsvA4 PRO 8 HG3 0.01 0.05 -0.01 -0.04 2.03 2.03 2nsvA4 PRO 8 HD2 -0.23 0.05 0.17 -0.04 3.68 3.63 2nsvA4 PRO 8 HD3 -0.63 0.51 0.02 -0.04 3.65 3.51 2nsvA4 ASP 9 H -0.18 0.01 -0.64 -0.55 8.40 7.05 2nsvA4 ASP 9 HA -0.05 0.19 0.65 -0.75 4.63 4.67 2nsvA4 ASP 9 HB2 -0.07 -0.05 0.01 -0.04 2.71 2.56 2nsvA4 ASP 9 HB3 -0.05 0.03 -0.06 -0.04 2.70 2.58 2nsvA4 THR 10 H -0.12 0.31 -0.39 -0.55 8.28 7.54 2nsvA4 THR 10 HA -0.02 0.12 0.62 -0.75 4.39 4.36 2nsvA4 THR 10 HB -0.04 -0.01 -0.20 -0.04 4.32 4.03 2nsvA4 THR 10 HG23 -0.07 0.06 -0.05 -0.04 1.22 1.13 2nsvA4 CYS 11 H -0.01 0.33 -0.04 -0.55 8.50 8.23 2nsvA4 CYS 11 HA 0.10 0.15 0.62 -0.75 4.58 4.70 2nsvA4 CYS 11 HB2 -0.06 0.16 -0.16 -0.04 2.97 2.87 2nsvA4 CYS 11 HB3 0.27 -0.14 -0.05 -0.04 2.97 3.01 2nsvA4 ALA 12 H 0.24 0.19 0.04 -0.55 8.40 8.33 2nsvA4 ALA 12 HA -0.03 0.21 0.77 -0.75 4.34 4.54 2nsvA4 ALA 12 HB3 -0.18 0.01 0.14 -0.04 1.41 1.33 2nsvA4 TYR 13 H 0.27 0.43 -0.46 -0.55 8.29 7.97 2nsvA4 TYR 13 HA 0.07 0.09 0.74 -0.75 4.56 4.71 2nsvA4 TYR 13 HB2 0.38 0.03 -0.11 -0.04 3.06 3.31 2nsvA4 TYR 13 HB3 0.09 -0.02 -0.03 -0.04 2.98 2.98 2nsvA4 TYR 13 HD2 0.05 -0.10 -0.20 -0.04 7.15 6.85 2nsvA4 TYR 13 HE2 0.01 0.02 -0.08 -0.04 6.85 6.75 2nsvA4 GLY 14 H 0.14 0.06 0.13 -0.55 8.43 8.21 2nsvA4 GLY 14 HA2 0.15 0.23 0.70 -0.51 4.01 4.58 2nsvA4 GLY 14 HA3 0.09 0.01 0.31 -0.51 4.01 3.91 2nsvA4 ASP 15 H 0.10 0.00 0.11 -0.55 8.40 8.06 2nsvA4 ASP 15 HA 0.03 0.29 0.84 -0.75 4.63 5.04 2nsvA4 ASP 15 HB2 -0.01 -0.12 0.07 -0.04 2.71 2.60 2nsvA4 ASP 15 HB3 -0.04 -0.07 0.12 -0.04 2.70 2.66 2nsvA4 SER 16 H -0.17 0.20 0.15 -0.55 8.46 8.09 2nsvA4 SER 16 HA -1.86 0.23 0.53 -0.75 4.49 2.63 2nsvA4 SER 16 HB2 -0.27 0.02 -0.12 -0.04 3.95 3.54 2nsvA4 SER 16 HB3 -0.12 0.21 -0.04 -0.04 3.93 3.94 2nsvA4 ASN 17 H -0.16 0.07 0.03 -0.55 8.53 7.92 2nsvA4 ASN 17 HA -0.10 0.15 0.41 -0.75 4.76 4.46 2nsvA4 ASN 17 HB2 -0.09 -0.03 0.14 -0.04 2.88 2.86 2nsvA4 ASN 17 HB3 -0.05 0.06 -0.04 -0.04 2.79 2.72 2nsvA4 ASN 17 HD21 -0.04 0.00 -0.08 -0.04 7.03 6.88 2nsvA4 ASN 17 HD22 -0.09 0.06 0.00 -0.04 7.74 7.67 2nsvA4 THR 18 H -0.05 0.01 -0.21 -0.55 8.28 7.48 2nsvA4 THR 18 HA 0.05 0.14 0.40 -0.75 4.39 4.23 2nsvA4 THR 18 HB 0.02 -0.03 0.06 -0.04 4.32 4.33 2nsvA4 THR 18 HG23 0.08 0.03 -0.07 -0.04 1.22 1.21 2nsvA4 ALA 19 H -0.16 0.15 -0.56 -0.55 8.40 7.29 2nsvA4 ALA 19 HA -0.14 0.06 0.30 -0.75 4.34 3.80 2nsvA4 ALA 19 HB3 -0.54 0.04 0.06 -0.04 1.41 0.93 2nsvA4 TRP 20 H 0.04 0.62 -0.09 -0.55 7.97 8.00 2nsvA4 TRP 20 HA 0.21 0.04 0.33 -0.75 4.62 4.45 2nsvA4 TRP 20 HB2 0.40 -0.03 0.12 -0.04 3.23 3.67 2nsvA4 TRP 20 HB3 0.06 0.06 0.18 -0.04 3.23 3.48 2nsvA4 TRP 20 HD1 0.07 0.07 -0.54 -0.04 7.22 6.77 2nsvA4 TRP 20 HE1 0.06 0.05 -0.08 -0.04 10.20 10.19 2nsvA4 TRP 20 HE3 0.23 -0.03 0.01 -0.04 7.59 7.75 2nsvA4 TRP 20 HZ2 0.01 0.04 -0.10 -0.04 7.44 7.35 2nsvA4 TRP 20 HZ3 -0.31 -0.14 -0.10 -0.04 7.13 6.54 2nsvA4 TRP 20 HH2 -0.16 -0.01 -0.56 -0.04 7.19 6.42 2nsvA4 THR 21 H 0.28 0.53 -0.22 -0.55 8.28 8.32 2nsvA4 THR 21 HA 0.32 0.06 0.37 -0.75 4.39 4.39 2nsvA4 THR 21 HB 0.12 0.08 0.21 -0.04 4.32 4.69 2nsvA4 THR 21 HG23 0.09 -0.01 -0.15 -0.04 1.22 1.11 2nsvA4 THR 22 H 0.10 0.93 -0.12 -0.55 8.28 8.65 2nsvA4 THR 22 HA 0.10 -0.01 0.31 -0.75 4.39 4.03 2nsvA4 THR 22 HB 0.26 0.03 0.09 -0.04 4.32 4.66 2nsvA4 THR 22 HG23 0.22 -0.04 -0.03 -0.04 1.22 1.34 2nsvA4 CYS 23 H -0.03 0.42 -0.53 -0.55 8.50 7.82 2nsvA4 CYS 23 HA -0.04 -0.02 0.53 -0.75 4.58 4.29 2nsvA4 CYS 23 HB2 -0.22 0.18 0.06 -0.04 2.97 2.95 2nsvA4 CYS 23 HB3 -0.16 -0.03 -0.05 -0.04 2.97 2.69 2nsvA4 THR 24 H -0.03 0.70 -0.05 -0.55 8.28 8.35 2nsvA4 THR 24 HA -0.07 -0.02 0.53 -0.75 4.39 4.08 2nsvA4 THR 24 HB 0.08 -0.04 0.12 -0.04 4.32 4.44 2nsvA4 THR 24 HG23 -0.62 -0.04 -0.13 -0.04 1.22 0.39 2nsvA4 THR 25 H 0.01 0.47 -0.23 -0.55 8.28 7.98 2nsvA4 THR 25 HA 0.04 0.17 0.70 -0.75 4.39 4.54 2nsvA4 THR 25 HB 0.04 -0.03 0.00 -0.04 4.32 4.29 2nsvA4 THR 25 HG23 0.06 0.07 -0.21 -0.04 1.22 1.09 2nsvA4 PRO 26 HA 0.02 -0.04 0.62 -0.51 4.44 4.53 2nsvA4 PRO 26 HB2 0.02 0.01 0.07 -0.04 2.28 2.34 2nsvA4 PRO 26 HB3 0.02 0.03 0.14 -0.04 2.02 2.17 2nsvA4 PRO 26 HG2 0.02 0.00 0.15 -0.04 2.03 2.16 2nsvA4 PRO 26 HG3 0.02 0.06 0.12 -0.04 2.03 2.19 2nsvA4 PRO 26 HD2 0.03 0.09 0.20 -0.04 3.68 3.96 2nsvA4 PRO 26 HD3 0.03 0.20 0.22 -0.04 3.65 4.07 2nsvA4 GLY 27 H 0.02 0.14 0.20 -0.55 8.43 8.25 2nsvA4 GLY 27 HA2 0.02 0.15 0.50 -0.51 4.01 4.17 2nsvA4 GLY 27 HA3 0.02 -0.01 0.34 -0.51 4.01 3.85 2nsvA4 GLN 28 H 0.02 0.06 0.17 -0.55 8.47 8.18 2nsvA4 GLN 28 HA 0.02 0.30 1.07 -0.75 4.36 4.99 2nsvA4 GLN 28 HB2 0.02 -0.00 0.09 -0.04 2.15 2.21 2nsvA4 GLN 28 HB3 0.02 0.03 0.01 -0.04 2.02 2.04 2nsvA4 GLN 28 HG2 0.01 0.01 0.02 -0.04 2.40 2.40 2nsvA4 GLN 28 HG3 0.01 0.03 0.12 -0.04 2.39 2.51 2nsvA4 GLN 28 HE21 0.01 -0.00 -0.00 -0.04 6.97 6.93 2nsvA4 GLN 28 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 2nsvA4 THR 29 H 0.03 0.09 0.11 -0.55 8.28 7.96 2nsvA4 THR 29 HA 0.05 0.24 0.89 -0.75 4.39 4.82 2nsvA4 THR 29 HB 0.03 0.01 0.12 -0.04 4.32 4.44 2nsvA4 THR 29 HG23 0.03 0.01 -0.12 -0.04 1.22 1.09 2nsvA4 CYS 30 H 0.05 0.20 -0.41 -0.55 8.50 7.78 2nsvA4 CYS 30 HA 0.02 0.21 0.54 -0.75 4.58 4.59 2nsvA4 CYS 30 HB2 0.03 0.16 0.14 -0.04 2.97 3.26 2nsvA4 CYS 30 HB3 0.04 -0.15 0.11 -0.04 2.97 2.93 2nsvA4 TYR 31 H 0.15 0.16 -0.00 -0.55 8.29 8.04 2nsvA4 TYR 31 HA -0.06 0.17 0.42 -0.75 4.56 4.33 2nsvA4 TYR 31 HB2 -0.04 0.08 0.07 -0.04 3.06 3.14 2nsvA4 TYR 31 HB3 -0.02 -0.02 0.05 -0.04 2.98 2.94 2nsvA4 TYR 31 HD2 -0.04 0.04 -0.16 -0.04 7.15 6.95 2nsvA4 TYR 31 HE2 -0.03 0.01 -0.01 -0.04 6.85 6.77 2nsvA4 THR 32 H 0.08 -0.05 -0.91 -0.55 8.28 6.84 2nsvA4 THR 32 HA -0.01 0.19 0.68 -0.75 4.39 4.49 2nsvA4 THR 32 HB 0.06 -0.12 0.06 -0.04 4.32 4.27 2nsvA4 THR 32 HG23 0.03 0.01 -0.04 -0.04 1.22 1.17 2nsvA4 CYS 33 H -0.01 0.46 -0.14 -0.55 8.50 8.27 2nsvA4 CYS 33 HA -0.02 0.07 0.43 -0.75 4.58 4.31 2nsvA4 CYS 33 HB2 0.01 -0.07 0.05 -0.04 2.97 2.92 2nsvA4 CYS 33 HB3 0.02 0.12 0.20 -0.04 2.97 3.26 2nsvA4 CYS 34 H -0.10 0.31 -0.35 -0.55 8.50 7.82 2nsvA4 CYS 34 HA -0.03 0.04 0.24 -0.75 4.58 4.08 2nsvA4 CYS 34 HB2 -0.24 0.14 -0.08 -0.04 2.97 2.75 2nsvA4 CYS 34 HB3 0.04 -0.02 -0.04 -0.04 2.97 2.91 2nsvA4 SER 35 H -0.11 0.25 -0.63 -0.55 8.46 7.42 2nsvA4 SER 35 HA -0.02 0.04 0.39 -0.75 4.49 4.15 2nsvA4 SER 35 HB2 -0.13 -0.02 0.07 -0.04 3.95 3.83 2nsvA4 SER 35 HB3 -0.06 0.21 0.07 -0.04 3.93 4.11 2nsvA4 SER 36 H -0.07 0.48 -0.86 -0.55 8.46 7.47 2nsvA4 SER 36 HA -0.03 0.19 0.98 -0.75 4.49 4.88 2nsvA4 SER 36 HB2 -0.02 -0.02 0.13 -0.04 3.95 4.00 2nsvA4 SER 36 HB3 -0.00 -0.02 0.22 -0.04 3.93 4.08 2nsvA4 CYS 37 H -0.16 0.27 -0.11 -0.55 8.50 7.96 2nsvA4 CYS 37 HA -0.23 0.22 0.78 -0.75 4.58 4.59 2nsvA4 CYS 37 HB2 -0.45 0.16 -0.16 -0.04 2.97 2.48 2nsvA4 CYS 37 HB3 -0.92 -0.10 0.01 -0.04 2.97 1.92 2nsvA4 PHE 38 H -0.02 0.38 -0.01 -0.55 8.34 8.14 2nsvA4 PHE 38 HA 0.16 -0.14 0.61 -0.75 4.62 4.50 2nsvA4 PHE 38 HB2 -0.03 0.42 -0.29 -0.04 3.15 3.21 2nsvA4 PHE 38 HB3 0.06 -0.48 -0.23 -0.04 3.06 2.37 2nsvA4 PHE 38 HD2 0.16 -0.18 0.08 -0.04 7.28 7.30 2nsvA4 PHE 38 HE2 0.11 -0.02 0.01 -0.04 7.38 7.44 2nsvA4 PHE 38 HZ 0.20 -0.07 0.03 -0.04 7.32 7.44 2nsvA4 ASP 39 H 0.28 -0.16 0.02 -0.55 8.40 7.99 2nsvA4 ASP 39 HA 0.07 0.39 0.89 -0.75 4.63 5.22 2nsvA4 ASP 39 HB2 0.06 0.06 0.17 -0.04 2.71 2.96 2nsvA4 ASP 39 HB3 0.08 0.15 0.01 -0.04 2.70 2.90 2nsvA4 VAL 40 H 0.04 0.08 0.17 -0.55 8.24 7.98 2nsvA4 VAL 40 HA -0.03 0.30 0.81 -0.75 4.13 4.45 2nsvA4 VAL 40 HB -0.00 0.06 0.08 -0.04 2.12 2.22 2nsvA4 VAL 40 HG13 -0.02 0.01 0.10 -0.04 0.97 1.02 2nsvA4 VAL 40 HG23 -0.04 0.03 0.02 -0.04 0.95 0.91 2nsvA4 VAL 41 H -0.11 0.09 0.15 -0.55 8.24 7.82 2nsvA4 VAL 41 HA -0.36 0.21 0.50 -0.75 4.13 3.73 2nsvA4 VAL 41 HB -0.82 -0.11 0.18 -0.04 2.12 1.32 2nsvA4 VAL 41 HG13 -1.40 0.04 -0.13 -0.04 0.97 -0.56 2nsvA4 VAL 41 HG23 -0.16 0.04 0.04 -0.04 0.95 0.83 2nsvA4 GLY 42 H -0.21 0.10 0.08 -0.55 8.43 7.85 2nsvA4 GLY 42 HA2 -0.41 0.13 0.31 -0.51 4.01 3.54 2nsvA4 GLY 42 HA3 0.14 -0.04 0.35 -0.51 4.01 3.95 2nsvA4 GLU 43 H -0.12 -0.10 -1.30 -0.55 8.60 6.54 2nsvA4 GLU 43 HA -0.12 0.13 0.34 -0.75 4.29 3.88 2nsvA4 GLU 43 HB2 -0.00 0.16 -0.25 -0.04 2.09 1.96 2nsvA4 GLU 43 HB3 -0.09 0.07 0.00 -0.04 1.99 1.93 2nsvA4 GLU 43 HG2 -0.11 -0.08 -0.23 -0.04 2.34 1.88 2nsvA4 GLU 43 HG3 -0.04 0.09 -0.07 -0.04 2.34 2.28 2nsvA4 GLN 44 H -0.19 0.52 0.15 -0.55 8.47 8.40 2nsvA4 GLN 44 HA -0.13 0.06 0.44 -0.75 4.36 3.98 2nsvA4 GLN 44 HB2 -0.10 -0.03 0.14 -0.04 2.15 2.12 2nsvA4 GLN 44 HB3 -0.11 0.06 0.19 -0.04 2.02 2.11 2nsvA4 GLN 44 HG2 -0.18 -0.04 0.03 -0.04 2.40 2.18 2nsvA4 GLN 44 HG3 -0.28 0.10 0.06 -0.04 2.39 2.23 2nsvA4 GLN 44 HE21 -0.09 0.00 -0.02 -0.04 6.97 6.82 2nsvA4 GLN 44 HE22 -0.08 -0.00 -0.03 -0.04 7.69 7.54 2nsvA4 ALA 45 H -0.38 0.70 -0.55 -0.55 8.40 7.63 2nsvA4 ALA 45 HA -0.12 0.12 0.58 -0.75 4.34 4.17 2nsvA4 ALA 45 HB3 -0.41 -0.04 -0.18 -0.04 1.41 0.74 2nsvA4 CYS 46 H -0.67 0.57 -0.10 -0.55 8.50 7.75 2nsvA4 CYS 46 HA -1.35 0.01 0.36 -0.75 4.58 2.85 2nsvA4 CYS 46 HB2 -1.67 -0.02 0.14 -0.04 2.97 1.38 2nsvA4 CYS 46 HB3 -0.57 0.08 0.15 -0.04 2.97 2.59 2nsvA4 GLN 47 H -0.27 0.38 -0.45 -0.55 8.47 7.58 2nsvA4 GLN 47 HA -0.04 0.03 0.36 -0.75 4.36 3.95 2nsvA4 GLN 47 HB2 -0.10 -0.00 0.10 -0.04 2.15 2.11 2nsvA4 GLN 47 HB3 0.04 -0.01 -0.06 -0.04 2.02 1.95 2nsvA4 GLN 47 HG2 -0.27 -0.03 0.03 -0.04 2.40 2.09 2nsvA4 GLN 47 HG3 -0.22 0.09 -0.09 -0.04 2.39 2.13 2nsvA4 GLN 47 HE21 -0.07 -0.01 -0.09 -0.04 6.97 6.76 2nsvA4 GLN 47 HE22 0.09 -0.03 -0.03 -0.04 7.69 7.68 2nsvA4 MET 48 H -0.05 0.26 -0.31 -0.55 8.47 7.83 2nsvA4 MET 48 HA 0.02 0.06 0.40 -0.75 4.52 4.24 2nsvA4 MET 48 HB2 0.03 0.11 0.15 -0.04 2.15 2.40 2nsvA4 MET 48 HB3 0.04 -0.03 -0.03 -0.04 2.03 1.96 2nsvA4 MET 48 HG2 -0.00 -0.04 0.03 -0.04 2.63 2.58 2nsvA4 MET 48 HG3 -0.02 0.12 0.11 -0.04 2.56 2.73 2nsvA4 MET 48 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.05 2nsvA4 SER 49 H 0.05 0.36 -0.19 -0.55 8.46 8.14 2nsvA4 SER 49 HA 0.12 0.05 0.36 -0.75 4.49 4.27 2nsvA4 SER 49 HB2 0.47 -0.06 0.03 -0.04 3.95 4.36 2nsvA4 SER 49 HB3 0.23 0.01 0.03 -0.04 3.93 4.16 2nsvA4 ALA 50 H -0.03 0.19 -0.79 -0.55 8.40 7.22 2nsvA4 ALA 50 HA -0.04 -0.12 0.28 -0.75 4.34 3.71 2nsvA4 ALA 50 HB3 0.10 -0.02 0.18 -0.04 1.41 1.63 2nsvA4 GLN 51 H 0.02 0.11 0.14 -0.55 8.47 8.20 2nsvA4 GLN 51 HA 0.03 0.21 0.91 -0.75 4.36 4.75 2nsvA4 GLN 51 HB2 0.05 0.24 0.11 -0.04 2.15 2.51 2nsvA4 GLN 51 HB3 0.04 -0.06 0.20 -0.04 2.02 2.16 2nsvA4 GLN 51 HG2 0.03 -0.06 0.04 -0.04 2.40 2.37 2nsvA4 GLN 51 HG3 0.03 0.04 0.01 -0.04 2.39 2.43 2nsvA4 GLN 51 HE21 0.02 -0.02 0.01 -0.04 6.97 6.95 2nsvA4 GLN 51 HE22 0.03 -0.04 0.02 -0.04 7.69 7.65 2nsvA4 CYS 52 H 0.02 0.29 -0.44 -0.55 8.50 7.83 2nsvA4 CYS 52 HA 0.02 0.27 0.69 -0.75 4.58 4.80 2nsvA4 CYS 52 HB2 0.02 -0.07 0.06 -0.04 2.97 2.94 2nsvA4 CYS 52 HB3 0.02 0.25 -0.13 -0.04 2.97 3.07