============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 7 1.040 20.556 -2.156 -11.483 -99.200 -91.000 TRP6 7 1.020 20.939 -1.800 -13.784 -99.200 -91.000 TYR 13 0.840 21.177 -0.050 -6.007 -99.200 -91.000 TYR 21 0.840 14.980 -6.319 -14.472 -99.200 -91.000 TYR 26 0.840 15.868 -9.174 -9.582 -99.200 -91.000 TRP 30 1.040 29.137 -9.247 -3.276 -99.200 -91.000 TRP6 30 1.020 30.203 -11.266 -2.682 -99.200 -91.000 TRP 31 1.040 31.381 -1.624 -4.568 -99.200 -91.000 TRP6 31 1.020 31.152 0.553 -3.689 -99.200 -91.000 TRP 43 1.040 21.837 -6.476 -8.172 -99.200 -91.000 TRP6 43 1.020 20.828 -5.259 -6.420 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d49A11 ALA 1 HA 0.00 -0.10 0.17 -0.75 4.34 3.66 2d49A11 ALA 1 HB3 0.01 -0.01 -0.01 -0.04 1.41 1.36 2d49A11 THR 2 H 0.00 0.14 0.11 -0.55 8.28 7.98 2d49A11 THR 2 HA 0.01 0.17 0.93 -0.75 4.39 4.75 2d49A11 THR 2 HB 0.01 -0.01 0.01 -0.04 4.32 4.29 2d49A11 THR 2 HG23 0.01 0.01 0.00 -0.04 1.22 1.20 2d49A11 CYS 3 H 0.02 0.22 0.02 -0.55 8.50 8.21 2d49A11 CYS 3 HA 0.02 0.02 0.42 -0.75 4.58 4.28 2d49A11 CYS 3 HB2 0.01 -0.03 0.17 -0.04 2.97 3.08 2d49A11 CYS 3 HB3 0.02 0.02 -0.12 -0.04 2.97 2.84 2d49A11 ALA 4 H 0.03 0.12 -0.06 -0.55 8.40 7.95 2d49A11 ALA 4 HA 0.05 0.07 0.37 -0.75 4.34 4.07 2d49A11 ALA 4 HB3 0.06 0.12 -0.34 -0.04 1.41 1.20 2d49A11 THR 5 H 0.07 0.14 0.13 -0.55 8.28 8.07 2d49A11 THR 5 HA 0.04 0.02 0.42 -0.75 4.39 4.11 2d49A11 THR 5 HB 0.11 0.03 0.15 -0.04 4.32 4.57 2d49A11 THR 5 HG23 0.04 0.05 -0.04 -0.04 1.22 1.23 2d49A11 ALA 6 H 0.03 0.08 0.19 -0.55 8.40 8.15 2d49A11 ALA 6 HA 0.05 0.06 0.53 -0.75 4.34 4.22 2d49A11 ALA 6 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 2d49A11 TRP 7 H 0.07 0.39 0.33 -0.55 7.97 8.21 2d49A11 TRP 7 HA -0.32 0.07 0.40 -0.75 4.62 4.01 2d49A11 TRP 7 HB2 -0.68 -0.01 0.11 -0.04 3.23 2.61 2d49A11 TRP 7 HB3 -0.43 -0.05 0.11 -0.04 3.23 2.83 2d49A11 TRP 7 HD1 -0.75 -0.00 0.03 -0.04 7.22 6.46 2d49A11 TRP 7 HE1 0.05 -0.04 0.02 -0.04 10.20 10.19 2d49A11 TRP 7 HE3 -0.32 -0.01 -0.15 -0.04 7.59 7.06 2d49A11 TRP 7 HZ2 -0.03 -0.20 -0.15 -0.04 7.44 7.02 2d49A11 TRP 7 HZ3 -0.17 -0.01 -0.12 -0.04 7.13 6.79 2d49A11 TRP 7 HH2 -0.09 -0.01 -0.20 -0.04 7.19 6.85 2d49A11 SER 8 H -0.65 0.24 0.19 -0.55 8.46 7.69 2d49A11 SER 8 HA -0.68 0.14 0.87 -0.75 4.49 4.07 2d49A11 SER 8 HB2 -0.19 0.09 0.04 -0.04 3.95 3.84 2d49A11 SER 8 HB3 -0.31 -0.18 -0.07 -0.04 3.93 3.34 2d49A11 SER 9 H -0.67 0.18 0.13 -0.55 8.46 7.55 2d49A11 SER 9 HA -0.58 0.13 0.62 -0.75 4.49 3.91 2d49A11 SER 9 HB2 -0.14 0.03 0.01 -0.04 3.95 3.82 2d49A11 SER 9 HB3 -0.35 0.04 0.03 -0.04 3.93 3.61 2d49A11 SER 10 H -0.28 0.06 -0.04 -0.55 8.46 7.65 2d49A11 SER 10 HA -0.12 0.19 0.69 -0.75 4.49 4.50 2d49A11 SER 10 HB2 -0.13 -0.05 0.09 -0.04 3.95 3.82 2d49A11 SER 10 HB3 -0.12 0.05 0.12 -0.04 3.93 3.94 2d49A11 SER 11 H -0.25 0.20 -0.97 -0.55 8.46 6.89 2d49A11 SER 11 HA -0.23 0.13 0.69 -0.75 4.49 4.32 2d49A11 SER 11 HB2 -0.26 -0.16 -0.19 -0.04 3.95 3.30 2d49A11 SER 11 HB3 -0.53 0.05 -0.00 -0.04 3.93 3.41 2d49A11 VAL 12 H -0.23 0.10 0.01 -0.55 8.24 7.56 2d49A11 VAL 12 HA -0.17 0.07 0.51 -0.75 4.13 3.79 2d49A11 VAL 12 HB -0.25 -0.07 0.10 -0.04 2.12 1.86 2d49A11 VAL 12 HG13 -0.42 -0.01 -0.01 -0.04 0.97 0.48 2d49A11 VAL 12 HG23 -1.13 0.03 -0.11 -0.04 0.95 -0.31 2d49A11 TYR 13 H 0.05 0.39 0.34 -0.55 8.29 8.51 2d49A11 TYR 13 HA -0.05 0.17 0.87 -0.75 4.56 4.80 2d49A11 TYR 13 HB2 0.42 0.01 0.08 -0.04 3.06 3.54 2d49A11 TYR 13 HB3 0.19 -0.02 0.10 -0.04 2.98 3.20 2d49A11 TYR 13 HD2 0.29 -0.05 0.02 -0.04 7.15 7.37 2d49A11 TYR 13 HE2 -0.06 -0.09 0.05 -0.04 6.85 6.71 2d49A11 THR 14 H 0.15 0.19 0.11 -0.55 8.28 8.18 2d49A11 THR 14 HA 0.07 0.21 0.13 -0.75 4.39 4.04 2d49A11 THR 14 HB 0.23 -0.16 0.06 -0.04 4.32 4.41 2d49A11 THR 14 HG23 0.06 -0.00 -0.33 -0.04 1.22 0.90 2d49A11 ASN 15 H 0.16 0.03 -0.07 -0.55 8.53 8.11 2d49A11 ASN 15 HA -0.03 0.02 -0.24 -0.75 4.76 3.75 2d49A11 ASN 15 HB2 0.04 0.08 -0.03 -0.04 2.88 2.93 2d49A11 ASN 15 HB3 0.13 0.13 0.11 -0.04 2.79 3.13 2d49A11 ASN 15 HD21 0.21 -0.14 0.15 -0.04 7.03 7.20 2d49A11 ASN 15 HD22 0.15 0.04 0.05 -0.04 7.74 7.94 2d49A11 GLY 16 H -0.05 0.35 0.01 -0.55 8.43 8.20 2d49A11 GLY 16 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 2d49A11 GLY 16 HA3 0.04 0.12 0.64 -0.51 4.01 4.30 2d49A11 GLY 17 H 0.05 0.44 -0.58 -0.55 8.43 7.80 2d49A11 GLY 17 HA2 0.21 -0.01 0.40 -0.51 4.01 4.10 2d49A11 GLY 17 HA3 0.28 -0.06 0.33 -0.51 4.01 4.06 2d49A11 THR 18 H 0.20 0.11 0.30 -0.55 8.28 8.34 2d49A11 THR 18 HA 0.29 0.27 1.10 -0.75 4.39 5.29 2d49A11 THR 18 HB 0.10 -0.09 -0.01 -0.04 4.32 4.28 2d49A11 THR 18 HG23 0.10 0.02 -0.04 -0.04 1.22 1.26 2d49A11 VAL 19 H 0.14 0.64 0.34 -0.55 8.24 8.81 2d49A11 VAL 19 HA 0.01 0.20 0.49 -0.75 4.13 4.08 2d49A11 VAL 19 HB -0.18 -0.02 0.09 -0.04 2.12 1.96 2d49A11 VAL 19 HG13 -0.54 -0.02 -0.32 -0.04 0.97 0.04 2d49A11 VAL 19 HG23 -0.77 0.03 -0.12 -0.04 0.95 0.05 2d49A11 SER 20 H 0.00 0.31 -0.13 -0.55 8.46 8.10 2d49A11 SER 20 HA 0.10 0.24 1.11 -0.75 4.49 5.18 2d49A11 SER 20 HB2 0.04 0.06 -0.15 -0.04 3.95 3.86 2d49A11 SER 20 HB3 0.05 -0.07 -0.07 -0.04 3.93 3.81 2d49A11 TYR 21 H 0.17 0.78 0.19 -0.55 8.29 8.87 2d49A11 TYR 21 HA 0.02 0.01 0.48 -0.75 4.56 4.32 2d49A11 TYR 21 HB2 -0.13 0.17 0.08 -0.04 3.06 3.13 2d49A11 TYR 21 HB3 -0.05 -0.03 -0.23 -0.04 2.98 2.63 2d49A11 TYR 21 HD2 -0.38 -0.03 -0.03 -0.04 7.15 6.66 2d49A11 TYR 21 HE2 -0.16 0.06 -0.01 -0.04 6.85 6.70 2d49A11 ASN 22 H -0.17 0.20 0.15 -0.55 8.53 8.16 2d49A11 ASN 22 HA -0.28 0.07 0.35 -0.75 4.76 4.14 2d49A11 ASN 22 HB2 -1.00 -0.03 -0.22 -0.04 2.88 1.59 2d49A11 ASN 22 HB3 -0.24 0.13 0.16 -0.04 2.79 2.80 2d49A11 ASN 22 HD21 -0.44 -0.03 0.03 -0.04 7.03 6.55 2d49A11 ASN 22 HD22 -0.16 0.02 0.03 -0.04 7.74 7.59 2d49A11 GLY 23 H -0.03 -0.01 -0.39 -0.55 8.43 7.45 2d49A11 GLY 23 HA2 -0.01 0.03 0.28 -0.51 4.01 3.79 2d49A11 GLY 23 HA3 -0.04 0.17 0.61 -0.51 4.01 4.24 2d49A11 ARG 24 H -0.03 0.37 -0.45 -0.55 8.46 7.80 2d49A11 ARG 24 HA -0.06 -0.06 1.06 -0.75 4.34 4.53 2d49A11 ARG 24 HB2 -0.17 0.07 0.03 -0.04 1.90 1.80 2d49A11 ARG 24 HB3 -0.19 0.13 0.30 -0.04 1.80 1.99 2d49A11 ARG 24 HG2 -0.11 0.01 0.03 -0.04 1.67 1.56 2d49A11 ARG 24 HG3 -0.08 0.00 -0.26 -0.04 1.67 1.29 2d49A11 ARG 24 HD2 -0.09 0.25 -0.08 -0.04 3.22 3.26 2d49A11 ARG 24 HD3 -0.11 -0.03 -0.02 -0.04 3.22 3.03 2d49A11 ASN 25 H -0.13 0.57 0.09 -0.55 8.53 8.50 2d49A11 ASN 25 HA 0.04 0.25 1.13 -0.75 4.76 5.42 2d49A11 ASN 25 HB2 -0.03 -0.07 -0.27 -0.04 2.88 2.47 2d49A11 ASN 25 HB3 0.02 0.06 -0.11 -0.04 2.79 2.72 2d49A11 ASN 25 HD21 -0.00 0.00 -0.19 -0.04 7.03 6.80 2d49A11 ASN 25 HD22 0.01 -0.02 -0.09 -0.04 7.74 7.60 2d49A11 TYR 26 H 0.16 0.47 0.01 -0.55 8.29 8.38 2d49A11 TYR 26 HA 0.12 0.21 0.77 -0.75 4.56 4.91 2d49A11 TYR 26 HB2 -0.26 -0.02 -0.14 -0.04 3.06 2.59 2d49A11 TYR 26 HB3 0.28 -0.03 -0.23 -0.04 2.98 2.96 2d49A11 TYR 26 HD2 0.07 -0.04 -0.49 -0.04 7.15 6.66 2d49A11 TYR 26 HE2 0.01 0.10 -0.18 -0.04 6.85 6.74 2d49A11 THR 27 H 0.30 0.74 0.29 -0.55 8.28 9.06 2d49A11 THR 27 HA 0.37 0.27 1.11 -0.75 4.39 5.38 2d49A11 THR 27 HB 0.05 0.02 0.16 -0.04 4.32 4.51 2d49A11 THR 27 HG23 0.01 0.08 -0.13 -0.04 1.22 1.14 2d49A11 ALA 28 H -0.29 0.61 0.20 -0.55 8.40 8.37 2d49A11 ALA 28 HA -0.92 0.31 0.56 -0.75 4.34 3.55 2d49A11 ALA 28 HB3 -1.13 0.01 -0.04 -0.04 1.41 0.21 2d49A11 LYS 29 H -0.52 0.12 0.22 -0.55 8.42 7.68 2d49A11 LYS 29 HA -0.29 0.18 0.95 -0.75 4.32 4.41 2d49A11 LYS 29 HB2 -0.67 0.16 0.10 -0.04 1.87 1.41 2d49A11 LYS 29 HB3 -1.29 -0.05 -0.04 -0.04 1.79 0.36 2d49A11 LYS 29 HG2 -0.53 -0.03 0.00 -0.04 1.46 0.87 2d49A11 LYS 29 HG3 -0.36 -0.05 0.11 -0.04 1.46 1.11 2d49A11 LYS 29 HD2 -0.19 -0.05 -0.00 -0.04 1.69 1.41 2d49A11 LYS 29 HD3 -0.26 0.12 -0.23 -0.04 1.68 1.28 2d49A11 LYS 29 HE2 -0.21 0.15 -0.06 -0.04 2.99 2.83 2d49A11 LYS 29 HE3 -0.28 -0.06 -0.04 -0.04 2.99 2.57 2d49A11 TRP 30 H -0.17 0.14 0.07 -0.55 7.97 7.47 2d49A11 TRP 30 HA 0.01 -0.03 0.49 -0.75 4.62 4.34 2d49A11 TRP 30 HB2 0.08 -0.10 0.19 -0.04 3.23 3.36 2d49A11 TRP 30 HB3 0.01 0.19 0.05 -0.04 3.23 3.44 2d49A11 TRP 30 HD1 -0.05 0.03 -0.36 -0.04 7.22 6.80 2d49A11 TRP 30 HE1 -0.03 -0.05 -0.07 -0.04 10.20 10.01 2d49A11 TRP 30 HE3 0.01 0.02 -0.04 -0.04 7.59 7.54 2d49A11 TRP 30 HZ2 -0.00 -0.03 -0.06 -0.04 7.44 7.31 2d49A11 TRP 30 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.07 2d49A11 TRP 30 HH2 0.00 -0.00 -0.03 -0.04 7.19 7.11 2d49A11 TRP 31 H 0.44 0.12 0.18 -0.55 7.97 8.16 2d49A11 TRP 31 HA 0.10 0.19 0.62 -0.75 4.62 4.79 2d49A11 TRP 31 HB2 0.03 -0.02 0.16 -0.04 3.23 3.36 2d49A11 TRP 31 HB3 -0.05 -0.02 0.15 -0.04 3.23 3.27 2d49A11 TRP 31 HD1 -0.03 -0.04 -0.37 -0.04 7.22 6.74 2d49A11 TRP 31 HE1 0.01 -0.04 -0.12 -0.04 10.20 10.01 2d49A11 TRP 31 HE3 0.03 -0.04 -0.02 -0.04 7.59 7.51 2d49A11 TRP 31 HZ2 0.01 -0.02 -0.05 -0.04 7.44 7.34 2d49A11 TRP 31 HZ3 0.01 0.01 -0.05 -0.04 7.13 7.05 2d49A11 TRP 31 HH2 -0.00 0.00 -0.04 -0.04 7.19 7.11 2d49A11 THR 32 H -0.41 0.79 0.41 -0.55 8.28 8.51 2d49A11 THR 32 HA 0.12 0.03 0.69 -0.75 4.39 4.48 2d49A11 THR 32 HB 0.14 0.04 -0.20 -0.04 4.32 4.26 2d49A11 THR 32 HG23 0.02 0.02 -0.05 -0.04 1.22 1.16 2d49A11 GLN 33 H 0.12 0.10 0.08 -0.55 8.47 8.23 2d49A11 GLN 33 HA -0.02 0.12 0.69 -0.75 4.36 4.39 2d49A11 GLN 33 HB2 0.14 0.02 0.05 -0.04 2.15 2.32 2d49A11 GLN 33 HB3 0.11 -0.05 0.16 -0.04 2.02 2.20 2d49A11 GLN 33 HG2 0.27 -0.04 -0.07 -0.04 2.40 2.52 2d49A11 GLN 33 HG3 0.20 0.03 0.01 -0.04 2.39 2.59 2d49A11 GLN 33 HE21 0.08 -0.00 0.08 -0.04 6.97 7.09 2d49A11 GLN 33 HE22 0.04 0.02 0.04 -0.04 7.69 7.75 2d49A11 ASN 34 H 0.11 0.11 0.13 -0.55 8.53 8.34 2d49A11 ASN 34 HA 0.44 0.08 0.40 -0.75 4.76 4.92 2d49A11 ASN 34 HB2 0.05 0.26 0.29 -0.04 2.88 3.44 2d49A11 ASN 34 HB3 0.12 -0.05 0.23 -0.04 2.79 3.05 2d49A11 ASN 34 HD21 0.14 -0.01 0.05 -0.04 7.03 7.16 2d49A11 ASN 34 HD22 0.18 -0.02 -0.08 -0.04 7.74 7.78 2d49A11 GLU 35 H 0.68 0.24 0.24 -0.55 8.60 9.22 2d49A11 GLU 35 HA 0.10 0.08 0.70 -0.75 4.29 4.42 2d49A11 GLU 35 HB2 0.25 0.17 -0.10 -0.04 2.09 2.37 2d49A11 GLU 35 HB3 0.11 -0.03 -0.17 -0.04 1.99 1.86 2d49A11 GLU 35 HG2 0.09 0.01 0.09 -0.04 2.34 2.48 2d49A11 GLU 35 HG3 0.14 0.00 -0.23 -0.04 2.34 2.21 2d49A11 ARG 36 H -0.16 0.13 0.07 -0.55 8.46 7.94 2d49A11 ARG 36 HA -1.05 0.11 0.42 -0.75 4.34 3.07 2d49A11 ARG 36 HB2 -0.19 -0.03 0.15 -0.04 1.90 1.79 2d49A11 ARG 36 HB3 -0.27 0.01 0.00 -0.04 1.80 1.50 2d49A11 ARG 36 HG2 -0.24 0.03 0.00 -0.04 1.67 1.42 2d49A11 ARG 36 HG3 -0.49 0.02 0.02 -0.04 1.67 1.17 2d49A11 ARG 36 HD2 -0.10 -0.01 0.02 -0.04 3.22 3.10 2d49A11 ARG 36 HD3 -0.09 0.02 -0.00 -0.04 3.22 3.10 2d49A11 PRO 37 HA -0.25 0.02 0.41 -0.51 4.44 4.11 2d49A11 PRO 37 HB2 -1.36 0.02 -0.14 -0.04 2.28 0.76 2d49A11 PRO 37 HB3 -1.78 0.06 0.02 -0.04 2.02 0.28 2d49A11 PRO 37 HG2 -1.30 -0.00 0.03 -0.04 2.03 0.72 2d49A11 PRO 37 HG3 -1.51 0.03 0.04 -0.04 2.03 0.55 2d49A11 PRO 37 HD2 -1.50 0.02 0.22 -0.04 3.68 2.38 2d49A11 PRO 37 HD3 -2.47 0.36 0.29 -0.04 3.65 1.79 2d49A11 GLY 38 H 0.03 0.25 0.11 -0.55 8.43 8.27 2d49A11 GLY 38 HA2 0.29 0.10 0.33 -0.51 4.01 4.23 2d49A11 GLY 38 HA3 0.03 0.14 0.60 -0.51 4.01 4.28 2d49A11 THR 39 H -0.09 0.26 -0.76 -0.55 8.28 7.14 2d49A11 THR 39 HA 0.01 0.12 0.50 -0.75 4.39 4.26 2d49A11 THR 39 HB -0.06 0.09 -0.01 -0.04 4.32 4.30 2d49A11 THR 39 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.17 2d49A11 SER 40 H 0.03 0.07 -0.13 -0.55 8.46 7.88 2d49A11 SER 40 HA 0.04 0.23 0.92 -0.75 4.49 4.93 2d49A11 SER 40 HB2 0.05 0.08 -0.07 -0.04 3.95 3.96 2d49A11 SER 40 HB3 0.09 -0.08 -0.01 -0.04 3.93 3.89 2d49A11 ASP 41 H 0.05 0.18 0.10 -0.55 8.40 8.18 2d49A11 ASP 41 HA 0.02 0.16 0.25 -0.75 4.63 4.30 2d49A11 ASP 41 HB2 0.04 -0.05 0.07 -0.04 2.71 2.73 2d49A11 ASP 41 HB3 -0.04 0.04 -0.04 -0.04 2.70 2.63 2d49A11 VAL 42 H 0.05 -0.06 -0.58 -0.55 8.24 7.10 2d49A11 VAL 42 HA -0.18 0.01 0.29 -0.75 4.13 3.49 2d49A11 VAL 42 HB 0.04 -0.03 -0.05 -0.04 2.12 2.04 2d49A11 VAL 42 HG13 -0.30 -0.00 -0.16 -0.04 0.97 0.46 2d49A11 VAL 42 HG23 0.23 0.00 -0.03 -0.04 0.95 1.11 2d49A11 TRP 43 H 0.15 0.19 -0.24 -0.55 7.97 7.52 2d49A11 TRP 43 HA 0.01 0.23 0.67 -0.75 4.62 4.78 2d49A11 TRP 43 HB2 -0.14 -0.25 0.14 -0.04 3.23 2.94 2d49A11 TRP 43 HB3 0.01 -0.00 -0.14 -0.04 3.23 3.05 2d49A11 TRP 43 HD1 -0.16 -0.02 -0.20 -0.04 7.22 6.80 2d49A11 TRP 43 HE1 0.09 0.07 -0.10 -0.04 10.20 10.23 2d49A11 TRP 43 HE3 0.06 -0.11 -0.64 -0.04 7.59 6.86 2d49A11 TRP 43 HZ2 -0.09 0.01 -0.06 -0.04 7.44 7.26 2d49A11 TRP 43 HZ3 -0.07 0.29 -0.05 -0.04 7.13 7.26 2d49A11 TRP 43 HH2 -0.55 -0.00 -0.24 -0.04 7.19 6.36 2d49A11 ALA 44 H 0.27 0.46 0.14 -0.55 8.40 8.72 2d49A11 ALA 44 HA 0.18 0.13 0.91 -0.75 4.34 4.81 2d49A11 ALA 44 HB3 0.01 0.04 -0.04 -0.04 1.41 1.38 2d49A11 ASP 45 H -0.05 0.15 0.14 -0.55 8.40 8.09 2d49A11 ASP 45 HA -0.46 0.20 0.60 -0.75 4.63 4.21 2d49A11 ASP 45 HB2 -0.25 0.03 0.13 -0.04 2.71 2.58 2d49A11 ASP 45 HB3 -0.43 -0.01 0.13 -0.04 2.70 2.34 2d49A11 LYS 46 H -0.11 0.68 0.43 -0.55 8.42 8.87 2d49A11 LYS 46 HA -0.04 0.18 0.89 -0.75 4.32 4.60 2d49A11 LYS 46 HB2 0.02 0.05 0.05 -0.04 1.87 1.95 2d49A11 LYS 46 HB3 0.01 -0.04 0.01 -0.04 1.79 1.73 2d49A11 LYS 46 HG2 -0.01 -0.01 0.18 -0.04 1.46 1.57 2d49A11 LYS 46 HG3 -0.01 0.02 0.05 -0.04 1.46 1.48 2d49A11 LYS 46 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 2d49A11 LYS 46 HD3 0.02 -0.03 0.01 -0.04 1.68 1.65 2d49A11 LYS 46 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2d49A11 LYS 46 HE3 0.00 -0.01 0.06 -0.04 2.99 3.00 2d49A11 GLY 47 H -0.10 0.16 -0.04 -0.55 8.43 7.91 2d49A11 GLY 47 HA2 -0.05 0.04 0.28 -0.51 4.01 3.77 2d49A11 GLY 47 HA3 -0.03 0.19 0.77 -0.51 4.01 4.43 2d49A11 ALA 48 H -0.03 0.21 0.20 -0.55 8.40 8.23 2d49A11 ALA 48 HA -0.06 0.07 1.09 -0.75 4.34 4.69 2d49A11 ALA 48 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 2d49A11 CYS 49 H -0.03 0.63 0.41 -0.55 8.50 8.97 2d49A11 CYS 49 HA -0.00 0.17 0.93 -0.75 4.58 4.93 2d49A11 CYS 49 HB2 0.01 0.01 -0.32 -0.04 2.97 2.63 2d49A11 CYS 49 HB3 0.00 -0.02 -0.40 -0.04 2.97 2.51 2d49A11 GLY 50 H 0.00 0.44 0.26 -0.55 8.43 8.59 2d49A11 GLY 50 HA2 -0.00 0.12 0.85 -0.51 4.01 4.47 2d49A11 GLY 50 HA3 -0.00 0.00 0.31 -0.51 4.01 3.82 2d49A11 THR 51 H -0.00 0.24 0.19 -0.55 8.28 8.17 2d49A11 THR 51 HA 0.00 0.17 0.77 -0.75 4.39 4.58 2d49A11 THR 51 HB 0.00 -0.02 -0.10 -0.04 4.32 4.16 2d49A11 THR 51 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 2d49A11 GLY 52 H 0.00 0.27 0.13 -0.55 8.43 8.28 2d49A11 GLY 52 HA2 0.00 0.05 0.54 -0.51 4.01 4.10 2d49A11 GLY 52 HA3 0.00 0.08 0.27 -0.51 4.01 3.85 2d49A11 SER 53 H 0.00 0.16 0.05 -0.55 8.46 8.13 2d49A11 SER 53 HA 0.00 0.27 0.73 -0.75 4.49 4.73 2d49A11 SER 53 HB2 0.00 0.03 -0.14 -0.04 3.95 3.80 2d49A11 SER 53 HB3 0.00 0.00 0.04 -0.04 3.93 3.93